CID 113966

Usaf b-99

Structural Information

Molecular Formula
C15H17N3S
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2N=C(N)SCCN
InChI
InChI=1S/C15H17N3S/c16-10-11-19-15(17)18-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11,16H2,(H2,17,18)
InChIKey
TZUVZRPJVTUJLD-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-(2-phenylphenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.11432 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12160 161.1
[M+Na]+ 294.10354 166.6
[M-H]- 270.10704 167.7
[M+NH4]+ 289.14814 177.0
[M+K]+ 310.07748 161.1
[M+H-H2O]+ 254.11158 152.7
[M+HCOO]- 316.11252 182.3
[M+CH3COO]- 330.12817 204.7
[M+Na-2H]- 292.08899 163.8
[M]+ 271.11377 159.4
[M]- 271.11487 159.4
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.