CID 5462259

(2s)-2-isopropyl-3-oxosuccinate

Structural Information

Molecular Formula
C7H10O5
SMILES
CC(C)[C@@H](C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKey
HIIZAGQWABAMRR-BYPYZUCNSA-N
Compound name
(3S)-2-oxo-3-propan-2-ylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

116
Patents

174.05283 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06011 134.4
[M+Na]+ 197.04205 140.0
[M-H]- 173.04555 132.0
[M+NH4]+ 192.08665 152.6
[M+K]+ 213.01599 140.7
[M+H-H2O]+ 157.05009 130.0
[M+HCOO]- 219.05103 151.7
[M+CH3COO]- 233.06668 177.0
[M+Na-2H]- 195.02750 133.8
[M]+ 174.05228 134.2
[M]- 174.05338 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe