CID 380133

Nsc665538

Structural Information

Molecular Formula
C19H16O8
SMILES
CC1=CC(=C(C=C1CC2=CC(=C(C=C2C)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C19H16O8/c1-8-3-12(16(20)21)14(18(24)25)6-10(8)5-11-7-15(19(26)27)13(17(22)23)4-9(11)2/h3-4,6-7H,5H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKey
PGYCNGKBYYJUPQ-UHFFFAOYSA-N
Compound name
4-[(4,5-dicarboxy-2-methylphenyl)methyl]-5-methylphthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0845 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09178 178.7
[M+Na]+ 395.07372 185.3
[M-H]- 371.07722 181.0
[M+NH4]+ 390.11832 187.8
[M+K]+ 411.04766 183.2
[M+H-H2O]+ 355.08176 171.7
[M+HCOO]- 417.08270 193.4
[M+CH3COO]- 431.09835 213.8
[M+Na-2H]- 393.05917 174.1
[M]+ 372.08395 180.9
[M]- 372.08505 180.9
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

No patent data available for this compound.