CID 6536766

2-benzyl-3-(cyclopentylideneamino)isothiourea

Structural Information

Molecular Formula
C13H17N3S
SMILES
C1CCC(=N/N=C(/N)\SCC2=CC=CC=C2)C1
InChI
InChI=1S/C13H17N3S/c14-13(16-15-12-8-4-5-9-12)17-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,16)
InChIKey
BTYNYQNOGFJKCH-UHFFFAOYSA-N
Compound name
benzyl N'-(cyclopentylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.11432 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12160 156.4
[M+Na]+ 270.10354 160.7
[M-H]- 246.10704 164.5
[M+NH4]+ 265.14814 175.8
[M+K]+ 286.07748 157.3
[M+H-H2O]+ 230.11158 148.2
[M+HCOO]- 292.11252 178.6
[M+CH3COO]- 306.12817 199.7
[M+Na-2H]- 268.08899 157.8
[M]+ 247.11377 153.8
[M]- 247.11487 153.8
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.