CID 11958951

2-tert-butyl-5-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
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 145.8
[M+Na]+ 246.07368 153.1
[M-H]- 222.07718 148.8
[M+NH4]+ 241.11828 163.1
[M+K]+ 262.04762 147.5
[M+H-H2O]+ 206.08172 145.5
[M+HCOO]- 268.08266 167.6
[M+CH3COO]- 282.09831 181.5
[M+Na-2H]- 244.05913 152.3
[M]+ 223.08391 145.2
[M]- 223.08501 145.2
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