CID 113883

63815-77-0

Structural Information

Molecular Formula
C18H13ClNS2
SMILES
C[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)C=C(C4=CC=CS4)Cl
InChI
InChI=1S/C18H13ClNS2/c1-20-17(11-14(19)15-7-4-10-21-15)22-16-9-8-12-5-2-3-6-13(12)18(16)20/h2-11H,1H3/q+1
InChIKey
IWEWUUZTBJWSLF-UHFFFAOYSA-N
Compound name
2-(2-chloro-2-thiophen-2-ylethenyl)-1-methylbenzo[e][1,3]benzothiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0178 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.02508 178.3
[M+Na]+ 365.00702 192.3
[M-H]- 341.01052 187.7
[M+NH4]+ 360.05162 198.5
[M+K]+ 380.98096 179.1
[M+H-H2O]+ 325.01506 176.6
[M+HCOO]- 387.01600 188.6
[M+CH3COO]- 401.03165 191.0
[M+Na-2H]- 362.99247 180.5
[M]+ 342.01725 185.9
[M]- 342.01835 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.