CID 8575

Monobutyl phthalate

Structural Information

Molecular Formula
C12H14O4
SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKey
YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Compound name
2-butoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

339
References

8387
Patents

222.0892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.2
[M+Na]+ 245.078418 154.8
[M-H]- 221.081924 150.4
[M+NH4]+ 240.123023 165.7
[M+K]+ 261.052358 153.2
[M+H-H2O]+ 205.086460 142.1
[M+HCOO]- 267.087401 169.6
[M+CH3COO]- 281.103051 186.3
[M+Na-2H]- 243.063866 151.2
[M]+ 222.08865142 150.7
[M]- 222.08974858 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

literature stripe

Patent stripe

patents stripe