CID 203130

13983-22-7

Structural Information

Molecular Formula
C8H10ClNO2
SMILES
CC1=NC=C(C(=C1O)CO)CCl
InChI
InChI=1S/C8H10ClNO2/c1-5-8(12)7(4-11)6(2-9)3-10-5/h3,11-12H,2,4H2,1H3
InChIKey
ACDHRNXIPTYGEZ-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-4-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

187.04001 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04729 135.4
[M+Na]+ 210.02923 145.9
[M-H]- 186.03273 135.8
[M+NH4]+ 205.07383 154.2
[M+K]+ 226.00317 141.5
[M+H-H2O]+ 170.03727 130.8
[M+HCOO]- 232.03821 151.9
[M+CH3COO]- 246.05386 177.1
[M+Na-2H]- 208.01468 140.7
[M]+ 187.03946 137.7
[M]- 187.04056 137.7
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