PubChemLite - 681281-88-9 (C31H27N4S)

Structural Information

Molecular Formula

SMILES

CC[N+]1=C(N(C2=C1C=C(C=C2)C3=NC4=CC=CC=C4S3)C5=CC=CC=C5)/C=C/N(C)C6=CC=CC=C6

InChI

InChI=1S/C31H27N4S/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24/h4-22H,3H2,1-2H3/q+1

InChIKey

OTHITMYLBRCVIT-UHFFFAOYSA-N

Compound name

N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline

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]+	488.20293	225.0
[M+Na]+	510.18487	235.0
[M-H]-	486.18837	238.4
[M+NH4]+	505.22947	234.2
[M+K]+	526.15881	220.2
[M+H-H2O]+	470.19291	216.0
[M+HCOO]-	532.19385	242.1
[M+CH3COO]-	546.20950	233.4
[M+Na-2H]-	508.17032	226.3
[M]+	487.19510	230.4
[M]-	487.19620	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20293

225.0

[M+Na]+

510.18487

235.0

[M-H]-

486.18837

238.4

[M+NH4]+

505.22947

234.2

[M+K]+

526.15881

220.2

[M+H-H2O]+

470.19291

216.0

[M+HCOO]-

532.19385

242.1

[M+CH3COO]-

546.20950

233.4

[M+Na-2H]-

508.17032

226.3

[M]+

487.19510

230.4

[M]-

487.19620

230.4

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

681281-88-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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