CID 701031

1223-42-3

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)
InChIKey
YZKFAIKNFGGKER-UHFFFAOYSA-N
Compound name
4-(phenylcarbamothioylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

272.06195 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.069226 159.7
[M+Na]+ 295.051168 165.1
[M-H]- 271.054674 164.9
[M+NH4]+ 290.095773 174.6
[M+K]+ 311.025108 160.0
[M+H-H2O]+ 255.059210 152.1
[M+HCOO]- 317.060151 178.1
[M+CH3COO]- 331.075801 197.2
[M+Na-2H]- 293.036616 162.6
[M]+ 272.06140142 158.1
[M]- 272.06249858 158.1
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

patents stripe