CID 74557

1818-06-0

Structural Information

Molecular Formula
C12H14O4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKey
QLUQHFODHZKSDT-UHFFFAOYSA-N
Compound name
4-butoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1333
Patents

222.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 148.2
[M+Na]+ 245.07842 154.8
[M-H]- 221.08192 150.4
[M+NH4]+ 240.12302 165.7
[M+K]+ 261.05236 153.2
[M+H-H2O]+ 205.08646 142.1
[M+HCOO]- 267.08740 169.6
[M+CH3COO]- 281.10305 186.3
[M+Na-2H]- 243.06387 151.2
[M]+ 222.08865 150.7
[M]- 222.08975 150.7
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