CID 6536765

2-benzyl-3-(cycloheptylideneamino)isothiourea

Structural Information

Molecular Formula
C15H21N3S
SMILES
C1CCCC(=N/N=C(/N)\SCC2=CC=CC=C2)CC1
InChI
InChI=1S/C15H21N3S/c16-15(19-12-13-8-4-3-5-9-13)18-17-14-10-6-1-2-7-11-14/h3-5,8-9H,1-2,6-7,10-12H2,(H2,16,18)
InChIKey
WOQBDPZGGGBJDX-UHFFFAOYSA-N
Compound name
benzyl N'-(cycloheptylideneamino)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.14563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15291 165.7
[M+Na]+ 298.13485 165.9
[M-H]- 274.13835 173.5
[M+NH4]+ 293.17945 180.5
[M+K]+ 314.10879 167.4
[M+H-H2O]+ 258.14289 157.3
[M+HCOO]- 320.14383 183.9
[M+CH3COO]- 334.15948 206.5
[M+Na-2H]- 296.12030 166.7
[M]+ 275.14508 158.3
[M]- 275.14618 158.3
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.