CID 5280523

(s)-2-hydroxy-2-(isopropyl)succinic acid

Structural Information

Molecular Formula
C7H12O5
SMILES
CC(C)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKey
BITYXLXUCSKTJS-ZETCQYMHSA-N
Compound name
(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

126
References

2173
Patents

176.06847 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.075746 136.1
[M+Na]+ 199.057688 141.7
[M-H]- 175.061194 132.3
[M+NH4]+ 194.102293 153.9
[M+K]+ 215.031628 141.7
[M+H-H2O]+ 159.065730 132.3
[M+HCOO]- 221.066671 152.1
[M+CH3COO]- 235.082321 173.8
[M+Na-2H]- 197.043136 138.3
[M]+ 176.06792142 135.4
[M]- 176.06901858 135.4
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