CID 11821041

1-[(e)-1-(4-chlorophenyl)butylideneamino]-2,3-dimethyl-isothiourea

Structural Information

Molecular Formula
C13H18ClN3S
SMILES
CCC/C(=N\NC(=NC)SC)/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H18ClN3S/c1-4-5-12(16-17-13(15-2)18-3)10-6-8-11(14)9-7-10/h6-9H,4-5H2,1-3H3,(H,15,17)/b16-12+
InChIKey
NIOGUNCTTWAOEQ-FOWTUZBSSA-N
Compound name
methyl N-[(E)-1-(4-chlorophenyl)butylideneamino]-N'-methylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.091 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09828 166.6
[M+Na]+ 306.08022 172.5
[M-H]- 282.08372 172.5
[M+NH4]+ 301.12482 184.5
[M+K]+ 322.05416 168.0
[M+H-H2O]+ 266.08826 159.6
[M+HCOO]- 328.08920 184.0
[M+CH3COO]- 342.10485 209.1
[M+Na-2H]- 304.06567 167.9
[M]+ 283.09045 170.9
[M]- 283.09155 170.9
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.