CID 5151810

1h-pyrrole-2,5-dimethanol

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1=C(NC(=C1)CO)CO
InChI
InChI=1S/C6H9NO2/c8-3-5-1-2-6(4-9)7-5/h1-2,7-9H,3-4H2
InChIKey
INNRTGSPTOTXLK-UHFFFAOYSA-N
Compound name
[5-(hydroxymethyl)-1H-pyrrol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

127.06333 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 124.6
[M+Na]+ 150.052548 132.8
[M-H]- 126.056054 123.2
[M+NH4]+ 145.097153 145.3
[M+K]+ 166.026488 130.0
[M+H-H2O]+ 110.060590 119.5
[M+HCOO]- 172.061531 145.5
[M+CH3COO]- 186.077181 162.3
[M+Na-2H]- 148.037996 129.9
[M]+ 127.06278142 122.2
[M]- 127.06387858 122.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe