CID 3021759

2h-benzimidazole-2-thione, 1,3-diacetyl-5-chloro-1,3-dihydro-

Structural Information

Molecular Formula
C11H9ClN2O2S
SMILES
CC(=O)N1C2=C(C=C(C=C2)Cl)N(C1=S)C(=O)C
InChI
InChI=1S/C11H9ClN2O2S/c1-6(15)13-9-4-3-8(12)5-10(9)14(7(2)16)11(13)17/h3-5H,1-2H3
InChIKey
UGJJYGSMUZKYKX-UHFFFAOYSA-N
Compound name
1-(3-acetyl-5-chloro-2-sulfanylidenebenzimidazol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.00732 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.01460 153.9
[M+Na]+ 290.99654 167.7
[M-H]- 267.00004 157.8
[M+NH4]+ 286.04114 173.2
[M+K]+ 306.97048 162.3
[M+H-H2O]+ 251.00458 149.0
[M+HCOO]- 313.00552 166.5
[M+CH3COO]- 327.02117 194.0
[M+Na-2H]- 288.98199 154.1
[M]+ 268.00677 161.8
[M]- 268.00787 161.8
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.