CID 3006203

P-(thioacetamido)benzoic acid

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CC(=S)NC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H9NO2S/c1-6(13)10-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,10,13)(H,11,12)
InChIKey
IQZQODDHRJNMQD-UHFFFAOYSA-N
Compound name
4-(ethanethioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

195.0354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 140.0
[M+Na]+ 218.02462 147.0
[M-H]- 194.02812 142.6
[M+NH4]+ 213.06922 158.8
[M+K]+ 233.99856 143.7
[M+H-H2O]+ 178.03266 134.2
[M+HCOO]- 240.03360 157.4
[M+CH3COO]- 254.04925 181.9
[M+Na-2H]- 216.01007 141.8
[M]+ 195.03485 139.9
[M]- 195.03595 139.9
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.