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

13
Patents

206.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 143.4
[M+Na]+ 229.08352 151.8
[M-H]- 205.08702 146.4
[M+NH4]+ 224.12812 162.3
[M+K]+ 245.05746 149.7
[M+H-H2O]+ 189.09156 138.6
[M+HCOO]- 251.09250 164.1
[M+CH3COO]- 265.10815 184.9
[M+Na-2H]- 227.06897 147.9
[M]+ 206.09375 145.2
[M]- 206.09485 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