CID 6480793

1-(4-chlorophenyl)-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]thiourea

Structural Information

Molecular Formula
C13H14ClN5O2S
SMILES
CC1=NC=C(N1CCNC(=S)NC2=CC=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H14ClN5O2S/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(22)17-11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,17,22)
InChIKey
ZTCPNEMDAKQEBT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.05566 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.06294 174.3
[M+Na]+ 362.04488 180.7
[M-H]- 338.04838 178.8
[M+NH4]+ 357.08948 186.8
[M+K]+ 378.01882 170.7
[M+H-H2O]+ 322.05292 170.7
[M+HCOO]- 384.05386 189.4
[M+CH3COO]- 398.06951 204.5
[M+Na-2H]- 360.03033 177.0
[M]+ 339.05511 175.1
[M]- 339.05621 175.1
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.