CID 75379

5-tert-butylisophthalic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

6
References

3964
Patents

222.0892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 146.7
[M+Na]+ 245.07842 154.2
[M-H]- 221.08192 148.2
[M+NH4]+ 240.12302 164.0
[M+K]+ 261.05236 152.4
[M+H-H2O]+ 205.08646 142.0
[M+HCOO]- 267.08740 165.1
[M+CH3COO]- 281.10305 185.5
[M+Na-2H]- 243.06387 149.6
[M]+ 222.08865 147.4
[M]- 222.08975 147.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe