CID 95943

Isopropyl n-(3-nitrophenyl)carbamate

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC(C)OC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O4/c1-7(2)16-10(13)11-8-4-3-5-9(6-8)12(14)15/h3-7H,1-2H3,(H,11,13)
InChIKey
FLLAOLGEPZPDGF-UHFFFAOYSA-N
Compound name
propan-2-yl N-(3-nitrophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

224.07971 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.086986 146.6
[M+Na]+ 247.068928 152.1
[M-H]- 223.072434 150.3
[M+NH4]+ 242.113533 163.6
[M+K]+ 263.042868 147.6
[M+H-H2O]+ 207.076970 144.7
[M+HCOO]- 269.077911 171.7
[M+CH3COO]- 283.093561 184.8
[M+Na-2H]- 245.054376 152.5
[M]+ 224.07916142 146.0
[M]- 224.08025858 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe