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

literature stripe

Patent stripe

patents stripe