CID 131751495

Butanedioic acid, 2-methyl-1,4-naphthalenediyl ester

Structural Information

Molecular Formula
C19H18O8
SMILES
CC1=C(C2=CC=CC=C2C(=C1)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O
InChI
InChI=1S/C19H18O8/c1-11-10-14(26-17(24)8-6-15(20)21)12-4-2-3-5-13(12)19(11)27-18(25)9-7-16(22)23/h2-5,10H,6-9H2,1H3,(H,20,21)(H,22,23)
InChIKey
PNRCOYPXSMNURF-UHFFFAOYSA-N
Compound name
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

374.10016 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.107436 181.4
[M+Na]+ 397.089378 186.6
[M-H]- 373.092884 182.8
[M+NH4]+ 392.133983 192.5
[M+K]+ 413.063318 185.3
[M+H-H2O]+ 357.097420 174.2
[M+HCOO]- 419.098361 197.6
[M+CH3COO]- 433.114011 213.8
[M+Na-2H]- 395.074826 180.6
[M]+ 374.09961142 187.2
[M]- 374.10070858 187.2
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