CID 3001405

P-toluanilide, thio-

Structural Information

Molecular Formula
C14H13NS
SMILES
CC1=CC=C(C=C1)C(=S)NC2=CC=CC=C2
InChI
InChI=1S/C14H13NS/c1-11-7-9-12(10-8-11)14(16)15-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)
InChIKey
GODKPDAXQDHPDO-UHFFFAOYSA-N
Compound name
4-methyl-N-phenylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

227.07687 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08415 149.0
[M+Na]+ 250.06609 156.3
[M-H]- 226.06959 156.0
[M+NH4]+ 245.11069 167.4
[M+K]+ 266.04003 151.2
[M+H-H2O]+ 210.07413 142.0
[M+HCOO]- 272.07507 168.5
[M+CH3COO]- 286.09072 191.1
[M+Na-2H]- 248.05154 152.7
[M]+ 227.07632 148.7
[M]- 227.07742 148.7
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