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

1426
Patents

223.08446 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.091736 145.8
[M+Na]+ 246.073678 153.1
[M-H]- 222.077184 148.8
[M+NH4]+ 241.118283 163.1
[M+K]+ 262.047618 147.5
[M+H-H2O]+ 206.081720 145.5
[M+HCOO]- 268.082661 167.6
[M+CH3COO]- 282.098311 181.5
[M+Na-2H]- 244.059126 152.3
[M]+ 223.08391142 145.2
[M]- 223.08500858 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