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 179.3
[M+Na]+ 384.06246 182.4
[M-H]- 360.06596 185.3
[M+NH4]+ 379.10706 190.0
[M+K]+ 400.03640 174.8
[M+H-H2O]+ 344.07050 174.5
[M+HCOO]- 406.07144 199.3
[M+CH3COO]- 420.08709 208.4
[M+Na-2H]- 382.04791 183.1
[M]+ 361.07269 179.6
[M]- 361.07379 179.6
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.