CID 5280649

Crotonic acid betaine

Structural Information

Molecular Formula
C7H14NO2
SMILES
C[N+](C)(C)C/C=C/C(=O)O
InChI
InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+
InChIKey
GUYHPGUANSLONG-SNAWJCMRSA-O
Compound name
[(E)-3-carboxyprop-2-enyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

816
Patents

144.10245 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.109726 127.7
[M+Na]+ 167.091668 134.6
[M-H]- 143.095174 128.6
[M+NH4]+ 162.136273 149.1
[M+K]+ 183.065608 129.0
[M+H-H2O]+ 127.099710 126.6
[M+HCOO]- 189.100651 150.2
[M+CH3COO]- 203.116301 170.3
[M+Na-2H]- 165.077116 136.6
[M]+ 144.10190142 127.1
[M]- 144.10299858 127.1
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