CID 6480791

1-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-3-(p-tolyl)thiourea

Structural Information

Molecular Formula
C14H17N5O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NCCN2C(=NC=C2[N+](=O)[O-])C
InChI
InChI=1S/C14H17N5O2S/c1-10-3-5-12(6-4-10)17-14(22)15-7-8-18-11(2)16-9-13(18)19(20)21/h3-6,9H,7-8H2,1-2H3,(H2,15,17,22)
InChIKey
YEEWFQVHLWHHIN-UHFFFAOYSA-N
Compound name
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.1103 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11758 170.7
[M+Na]+ 342.09952 176.6
[M-H]- 318.10302 175.5
[M+NH4]+ 337.14412 183.4
[M+K]+ 358.07346 167.6
[M+H-H2O]+ 302.10756 166.3
[M+HCOO]- 364.10850 190.2
[M+CH3COO]- 378.12415 203.9
[M+Na-2H]- 340.08497 173.7
[M]+ 319.10975 170.0
[M]- 319.11085 170.0
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.