CID 483892

Chembl308394

Structural Information

Molecular Formula
C10H7ClN2O2S2
SMILES
COC(=O)C1=CC=CC=C1N=C2C(=NSS2)Cl
InChI
InChI=1S/C10H7ClN2O2S2/c1-15-10(14)6-4-2-3-5-7(6)12-9-8(11)13-17-16-9/h2-5H,1H3
InChIKey
HLBCMPGFJBFSRG-UHFFFAOYSA-N
Compound name
methyl 2-[(4-chlorodithiazol-5-ylidene)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.96375 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.97103 158.5
[M+Na]+ 308.95297 169.7
[M-H]- 284.95647 166.3
[M+NH4]+ 303.99757 177.0
[M+K]+ 324.92691 164.2
[M+H-H2O]+ 268.96101 152.6
[M+HCOO]- 330.96195 170.6
[M+CH3COO]- 344.97760 196.2
[M+Na-2H]- 306.93842 158.9
[M]+ 285.96320 165.1
[M]- 285.96430 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.