CID 14619080

Schembl29376012

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₅S

SMILES

COC(=O)NC(=O)NC1=CC=CC=C1NC(=S)NC(=O)OC

InChI

InChI=1S/C12H14N4O5S/c1-20-11(18)15-9(17)13-7-5-3-4-6-8(7)14-10(22)16-12(19)21-2/h3-6H,1-2H3,(H2,13,15,17,18)(H2,14,16,19,22)

InChIKey

ZNPQZXKVOYZCOW-UHFFFAOYSA-N

Compound name

methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamoyl]carbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 7
Patents: 326.06848 Da
Monoisotopic Mass: 2.0
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]+	327.07576	172.7
[M+Na]+	349.05770	175.7
[M-H]-	325.06120	175.8
[M+NH4]+	344.10230	185.3
[M+K]+	365.03164	174.4
[M+H-H2O]+	309.06574	164.1
[M+HCOO]-	371.06668	192.3
[M+CH3COO]-	385.08233	211.5
[M+Na-2H]-	347.04315	173.4
[M]+	326.06793	173.9
[M]-	326.06903	173.9

Literature stripe

literature stripe

Patent stripe

patents stripe