PubChemLite - Einecs 242-229-0 (C29H25N2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5

InChI

InChI=1S/C29H25N2S2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-19H,3-4H2,1-2H3/q+1

InChIKey

FOVRUURWYRILTB-UHFFFAOYSA-N

Compound name

1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole

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]+	466.15318	214.4
[M+Na]+	488.13512	227.0
[M-H]-	464.13862	223.0
[M+NH4]+	483.17972	229.3
[M+K]+	504.10906	211.4
[M+H-H2O]+	448.14316	210.0
[M+HCOO]-	510.14410	223.7
[M+CH3COO]-	524.15975	223.4
[M+Na-2H]-	486.12057	215.6
[M]+	465.14535	220.9
[M]-	465.14645	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.15318

214.4

[M+Na]+

488.13512

227.0

[M-H]-

464.13862

223.0

[M+NH4]+

483.17972

229.3

[M+K]+

504.10906

211.4

[M+H-H2O]+

448.14316

210.0

[M+HCOO]-

510.14410

223.7

[M+CH3COO]-

524.15975

223.4

[M+Na-2H]-

486.12057

215.6

[M]+

465.14535

220.9

[M]-

465.14645

220.9

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

Einecs 242-229-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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