CID 448014

Ar-a014418

Structural Information

Molecular Formula
C12H12N4O4S
SMILES
COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
InChIKey
YAEMHJKFIIIULI-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

111
References

2328
Patents

308.05792 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06520 164.1
[M+Na]+ 331.04714 169.2
[M-H]- 307.05064 169.9
[M+NH4]+ 326.09174 177.8
[M+K]+ 347.02108 162.0
[M+H-H2O]+ 291.05518 160.0
[M+HCOO]- 353.05612 185.8
[M+CH3COO]- 367.07177 198.2
[M+Na-2H]- 329.03259 168.9
[M]+ 308.05737 164.4
[M]- 308.05847 164.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe