CID 6536761

2-[(2-chlorophenyl)methyl]-3-(cycloheptylideneamino)isothiourea

Structural Information

Molecular Formula
C15H20ClN3S
SMILES
C1CCCC(=N/N=C(/N)\SCC2=CC=CC=C2Cl)CC1
InChI
InChI=1S/C15H20ClN3S/c16-14-10-6-5-7-12(14)11-20-15(17)19-18-13-8-3-1-2-4-9-13/h5-7,10H,1-4,8-9,11H2,(H2,17,19)
InChIKey
PSWMFUKBUJLFDS-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl N'-(cycloheptylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.10666 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11394 173.5
[M+Na]+ 332.09588 176.0
[M-H]- 308.09938 181.4
[M+NH4]+ 327.14048 188.3
[M+K]+ 348.06982 176.0
[M+H-H2O]+ 292.10392 165.5
[M+HCOO]- 354.10486 187.6
[M+CH3COO]- 368.12051 211.0
[M+Na-2H]- 330.08133 173.4
[M]+ 309.10611 168.4
[M]- 309.10721 168.4
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.