CID 86235088

882500-52-9

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(2,3)9-5-7(11(15)16)4-8(6-13)10(9)14/h4-6,14H,1-3H3,(H,15,16)
InChIKey
RCYOYAJXIRTEDK-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-formyl-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

222.0892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 146.4
[M+Na]+ 245.07842 155.1
[M-H]- 221.08192 148.2
[M+NH4]+ 240.12302 164.1
[M+K]+ 261.05236 152.8
[M+H-H2O]+ 205.08646 141.8
[M+HCOO]- 267.08740 165.7
[M+CH3COO]- 281.10305 185.8
[M+Na-2H]- 243.06387 149.8
[M]+ 222.08865 148.1
[M]- 222.08975 148.1
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