PubChemLite - 440102-72-7 (C39H41N6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4C)(C)C)/CCC3)SC6=NN=NN6C7=CC=CC=C7)C)C

InChI

InChI=1S/C39H41N6S/c1-38(2)30-19-10-12-21-32(30)43(5)34(38)25-23-27-15-14-16-28(24-26-35-39(3,4)31-20-11-13-22-33(31)44(35)6)36(27)46-37-40-41-42-45(37)29-17-8-7-9-18-29/h7-13,17-26H,14-16H2,1-6H3/q+1

InChIKey

SDALPPAFZXMJKP-UHFFFAOYSA-N

Compound name

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	626.31862	257.9
[M+Na]+	648.30056	267.2
[M-H]-	624.30406	269.1
[M+NH4]+	643.34516	263.3
[M+K]+	664.27450	250.5
[M+H-H2O]+	608.30860	246.9
[M+HCOO]-	670.30954	263.4
[M+CH3COO]-	684.32519	261.9
[M+Na-2H]-	646.28601	248.8
[M]+	625.31079	259.3
[M]-	625.31189	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.31862

257.9

[M+Na]+

648.30056

267.2

[M-H]-

624.30406

269.1

[M+NH4]+

643.34516

263.3

[M+K]+

664.27450

250.5

[M+H-H2O]+

608.30860

246.9

[M+HCOO]-

670.30954

263.4

[M+CH3COO]-

684.32519

261.9

[M+Na-2H]-

646.28601

248.8

[M]+

625.31079

259.3

[M]-

625.31189

259.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

440102-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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