CID 3056805

73840-00-3

Structural Information

Molecular Formula
C15H16N2S
SMILES
C1=CC=C(C=C1)CN=C(N)SCC2=CC=CC=C2
InChI
InChI=1S/C15H16N2S/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17)
InChIKey
KENIAHUYYCEHDD-UHFFFAOYSA-N
Compound name
benzyl N'-benzylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11070 157.7
[M+Na]+ 279.09264 163.3
[M-H]- 255.09614 164.7
[M+NH4]+ 274.13724 174.7
[M+K]+ 295.06658 158.2
[M+H-H2O]+ 239.10068 149.6
[M+HCOO]- 301.10162 178.7
[M+CH3COO]- 315.11727 199.1
[M+Na-2H]- 277.07809 161.6
[M]+ 256.10287 157.3
[M]- 256.10397 157.3
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.