CID 54436952

Methyl 5-cyano-2-sulfanylbenzoate

Structural Information

Molecular Formula
C9H7NO2S
SMILES
COC(=O)C1=C(C=CC(=C1)C#N)S
InChI
InChI=1S/C9H7NO2S/c1-12-9(11)7-4-6(5-10)2-3-8(7)13/h2-4,13H,1H3
InChIKey
WLKDDEXUPJNRHO-UHFFFAOYSA-N
Compound name
methyl 5-cyano-2-sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.01974 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.027016 142.9
[M+Na]+ 216.008958 154.3
[M-H]- 192.012464 147.6
[M+NH4]+ 211.053563 161.5
[M+K]+ 231.982898 151.8
[M+H-H2O]+ 176.017000 131.1
[M+HCOO]- 238.017941 158.5
[M+CH3COO]- 252.033591 194.1
[M+Na-2H]- 213.994406 145.1
[M]+ 193.01919142 141.8
[M]- 193.02028858 141.8
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.