CID 6452993

54380-33-5

Structural Information

Molecular Formula
C17H19ClO7
SMILES
CC(=C)C(=O)OCCOC(=O)C1=C(C=CC=C1C(=O)O)CC(CCl)O
InChI
InChI=1S/C17H19ClO7/c1-10(2)16(22)24-6-7-25-17(23)14-11(8-12(19)9-18)4-3-5-13(14)15(20)21/h3-5,12,19H,1,6-9H2,2H3,(H,20,21)
InChIKey
XNXYNGQBOWXCJQ-UHFFFAOYSA-N
Compound name
3-(3-chloro-2-hydroxypropyl)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

370.08194 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08922 178.0
[M+Na]+ 393.07116 183.1
[M-H]- 369.07466 178.6
[M+NH4]+ 388.11576 189.5
[M+K]+ 409.04510 180.3
[M+H-H2O]+ 353.07920 172.7
[M+HCOO]- 415.08014 190.1
[M+CH3COO]- 429.09579 210.9
[M+Na-2H]- 391.05661 174.2
[M]+ 370.08139 184.3
[M]- 370.08249 184.3
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