CID 440162

(s)-1-pyrroline-5-carboxylate

Structural Information

Molecular Formula
C5H7NO2
SMILES
C1C[C@H](N=C1)C(=O)O
InChI
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKey
DWAKNKKXGALPNW-BYPYZUCNSA-N
Compound name
(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

291
References

1294
Patents

113.047676 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 120.4
[M+Na]+ 136.03689 127.9
[M-H]- 112.04040 121.3
[M+NH4]+ 131.08150 142.5
[M+K]+ 152.01083 127.4
[M+H-H2O]+ 96.044936 114.8
[M+HCOO]- 158.04588 142.3
[M+CH3COO]- 172.06153 163.6
[M+Na-2H]- 134.02234 125.6
[M]+ 113.04713 118.2
[M]- 113.04822 118.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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