CID 5920623

2-sec-butyl-2-butenedioic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CCC(C)/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C8H12O4/c1-3-5(2)6(8(11)12)4-7(9)10/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/b6-4-
InChIKey
KZUANVXRDQXCLM-XQRVVYSFSA-N
Compound name
(Z)-2-butan-2-ylbut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

172.07356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 137.2
[M+Na]+ 195.06278 142.8
[M-H]- 171.06628 134.7
[M+NH4]+ 190.10738 155.9
[M+K]+ 211.03672 142.2
[M+H-H2O]+ 155.07082 132.9
[M+HCOO]- 217.07176 155.0
[M+CH3COO]- 231.08741 176.2
[M+Na-2H]- 193.04823 137.3
[M]+ 172.07301 136.5
[M]- 172.07411 136.5
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.