CID 134976

Tert-butyl hydrogen phthalate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-7-5-4-6-8(9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey
PBUQZKXKYSAJDO-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

428
Patents

222.0892 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.2
[M+Na]+ 245.07842 154.4
[M-H]- 221.08192 149.8
[M+NH4]+ 240.12302 165.0
[M+K]+ 261.05236 153.3
[M+H-H2O]+ 205.08646 142.0
[M+HCOO]- 267.08740 167.1
[M+CH3COO]- 281.10305 186.0
[M+Na-2H]- 243.06387 151.2
[M]+ 222.08865 149.3
[M]- 222.08975 149.3
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