CID 738813

4-tert-butyl-3-nitrobenzoic acid

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC(C)(C)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)
InChIKey
QIHHYQWNYKOHEV-UHFFFAOYSA-N
Compound name
4-tert-butyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2638
Patents

223.08446 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 145.9
[M+Na]+ 246.07368 157.8
[M+NH4]+ 241.11828 152.6
[M+K]+ 262.04762 156.5
[M-H]- 222.07718 147.2
[M+Na-2H]- 244.05913 150.6
[M]+ 223.08391 147.8
[M]- 223.08501 147.8
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