CID 3001996

Chembl306240

Structural Information

Molecular Formula
C14H13N3S2
SMILES
CC1CCS/C(=C(/C#N)\N2C=NC3=CC=CC=C32)/S1
InChI
InChI=1S/C14H13N3S2/c1-10-6-7-18-14(19-10)13(8-15)17-9-16-11-4-2-3-5-12(11)17/h2-5,9-10H,6-7H2,1H3/b14-13+
InChIKey
WTYSAPWIKGFUQB-BUHFOSPRSA-N
Compound name
(2E)-2-(benzimidazol-1-yl)-2-(4-methyl-1,3-dithian-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.05508 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06236 170.2
[M+Na]+ 310.04430 182.0
[M-H]- 286.04780 174.3
[M+NH4]+ 305.08890 185.5
[M+K]+ 326.01824 174.6
[M+H-H2O]+ 270.05234 157.1
[M+HCOO]- 332.05328 176.1
[M+CH3COO]- 346.06893 179.5
[M+Na-2H]- 308.02975 169.2
[M]+ 287.05453 165.3
[M]- 287.05563 165.3
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.