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]+ 194.02702 142.9
[M+Na]+ 216.00896 154.3
[M-H]- 192.01246 147.6
[M+NH4]+ 211.05356 161.5
[M+K]+ 231.98290 151.8
[M+H-H2O]+ 176.01700 131.1
[M+HCOO]- 238.01794 158.5
[M+CH3COO]- 252.03359 194.1
[M+Na-2H]- 213.99441 145.1
[M]+ 193.01919 141.8
[M]- 193.02029 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.