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: 2213
Patents: 308.05792 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.065196	164.1
[M+Na]+	331.047138	169.2
[M-H]-	307.050644	169.9
[M+NH4]+	326.091743	177.8
[M+K]+	347.021078	162.0
[M+H-H2O]+	291.055180	160.0
[M+HCOO]-	353.056121	185.8
[M+CH3COO]-	367.071771	198.2
[M+Na-2H]-	329.032586	168.9
[M]+	308.05737142	164.4
[M]-	308.05846858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe