CID 245600

2665-73-8

Structural Information

Molecular Formula
C11H14N2O3
SMILES
CCC(C)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O3/c1-3-8(2)12-11(14)9-4-6-10(7-5-9)13(15)16/h4-8H,3H2,1-2H3,(H,12,14)
InChIKey
NQWMXRNYYFMIIL-UHFFFAOYSA-N
Compound name
N-butan-2-yl-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

222.10045 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.107726 148.3
[M+Na]+ 245.089668 153.5
[M-H]- 221.093174 151.9
[M+NH4]+ 240.134273 165.4
[M+K]+ 261.063608 148.2
[M+H-H2O]+ 205.097710 146.4
[M+HCOO]- 267.098651 172.9
[M+CH3COO]- 281.114301 186.4
[M+Na-2H]- 243.075116 153.5
[M]+ 222.09990142 146.8
[M]- 222.10099858 146.8
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