CID 277927

2-methylbenzylsuccinic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC1=CC=CC=C1CC(CC(=O)O)C(=O)O

InChI

InChI=1S/C12H14O4/c1-8-4-2-3-5-9(8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)

InChIKey

WFWVINOHIVDSEV-UHFFFAOYSA-N

Compound name

2-[(2-methylphenyl)methyl]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 9
Patents: 222.0892 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.09648	149.3
[M+Na]+	245.07842	159.0
[M+NH4]+	240.12302	155.0
[M+K]+	261.05236	155.5
[M-H]-	221.08192	148.3
[M+Na-2H]-	243.06387	152.6
[M]+	222.08865	150.0
[M]-	222.08975	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe