CID 21242409

3-(tert-butyl)-5-formylbenzoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C=O
InChI
InChI=1S/C12H14O3/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKey
WPELERACHDKGCR-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

206.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.101576 143.4
[M+Na]+ 229.083518 151.8
[M-H]- 205.087024 146.4
[M+NH4]+ 224.128123 162.3
[M+K]+ 245.057458 149.7
[M+H-H2O]+ 189.091560 138.6
[M+HCOO]- 251.092501 164.1
[M+CH3COO]- 265.108151 184.9
[M+Na-2H]- 227.068966 147.9
[M]+ 206.09375142 145.2
[M]- 206.09484858 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