CID 6480790

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

Structural Information

Molecular Formula
C13H15N5O2S
SMILES
CC1=NC=C(N1CCNC(=S)NC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H15N5O2S/c1-10-15-9-12(18(19)20)17(10)8-7-14-13(21)16-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,16,21)
InChIKey
XQFVGLAZNYTILR-UHFFFAOYSA-N
Compound name
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.09464 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10192 165.7
[M+Na]+ 328.08386 171.1
[M-H]- 304.08736 170.2
[M+NH4]+ 323.12846 178.6
[M+K]+ 344.05780 162.4
[M+H-H2O]+ 288.09190 161.2
[M+HCOO]- 350.09284 185.6
[M+CH3COO]- 364.10849 199.7
[M+Na-2H]- 326.06931 169.8
[M]+ 305.09409 164.2
[M]- 305.09519 164.2
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.