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]+ 128.070606 124.3
[M+Na]+ 150.052548 132.3
[M-H]- 126.056054 125.5
[M+NH4]+ 145.097153 146.3
[M+K]+ 166.026488 131.6
[M+H-H2O]+ 110.060590 118.9
[M+HCOO]- 172.061531 146.0
[M+CH3COO]- 186.077181 167.8
[M+Na-2H]- 148.037996 128.4
[M]+ 127.06278142 122.9
[M]- 127.06387858 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.