CID 91819835

3-methyl-pyrroline-5-carboxylate

Structural Information

Molecular Formula
C6H9NO2
SMILES
C[C@@H]1C[C@H](N=C1)C(=O)O
InChI
InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/t4-,5+/m1/s1
InChIKey
GSYWFASSLUGNSS-UHNVWZDZSA-N
Compound name
(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

127.06333 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 124.3
[M+Na]+ 150.05255 132.3
[M-H]- 126.05605 125.5
[M+NH4]+ 145.09715 146.3
[M+K]+ 166.02649 131.6
[M+H-H2O]+ 110.06059 118.9
[M+HCOO]- 172.06153 146.0
[M+CH3COO]- 186.07718 167.8
[M+Na-2H]- 148.03800 128.4
[M]+ 127.06278 122.9
[M]- 127.06388 122.9
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.