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

2
Patents

374.10016 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10744 181.4
[M+Na]+ 397.08938 186.6
[M-H]- 373.09288 182.8
[M+NH4]+ 392.13398 192.5
[M+K]+ 413.06332 185.3
[M+H-H2O]+ 357.09742 174.2
[M+HCOO]- 419.09836 197.6
[M+CH3COO]- 433.11401 213.8
[M+Na-2H]- 395.07483 180.6
[M]+ 374.09961 187.2
[M]- 374.10071 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