CID 3008552

4-(benzylamino)benzenecarbothioamide

Structural Information

Molecular Formula
C14H14N2S
SMILES
C1=CC=C(C=C1)CNC2=CC=C(C=C2)C(=S)N
InChI
InChI=1S/C14H14N2S/c15-14(17)12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H2,15,17)
InChIKey
PXEGDPBNEGQMCF-UHFFFAOYSA-N
Compound name
4-(benzylamino)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.08777 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09505 152.8
[M+Na]+ 265.07699 159.1
[M-H]- 241.08049 158.9
[M+NH4]+ 260.12159 169.7
[M+K]+ 281.05093 153.3
[M+H-H2O]+ 225.08503 145.3
[M+HCOO]- 287.08597 172.5
[M+CH3COO]- 301.10162 196.0
[M+Na-2H]- 263.06244 156.1
[M]+ 242.08722 150.8
[M]- 242.08832 150.8
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

No patent data available for this compound.