CID 3072462

Carbamic acid, (((2-nitro-4-(phenylmethoxy)phenyl)amino)thioxomethyl)-, methyl ester

Structural Information

Molecular Formula
C16H15N3O5S
SMILES
COC(=O)NC(=S)NC1=C(C=C(C=C1)OCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O5S/c1-23-16(20)18-15(25)17-13-8-7-12(9-14(13)19(21)22)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18,20,25)
InChIKey
HKNLSQCEYUNPNG-UHFFFAOYSA-N
Compound name
methyl N-[(2-nitro-4-phenylmethoxyphenyl)carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07324 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08052 177.3
[M+Na]+ 384.06246 187.6
[M+NH4]+ 379.10706 182.9
[M+K]+ 400.03640 183.4
[M-H]- 360.06596 181.8
[M+Na-2H]- 382.04791 183.7
[M]+ 361.07269 180.0
[M]- 361.07379 180.0
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

No patent data available for this compound.