CID 16942

2-methylcholine

Structural Information

Molecular Formula
C6H16NO
SMILES
CC(C[N+](C)(C)C)O
InChI
InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1
InChIKey
JPKKMFOXWKNEEN-UHFFFAOYSA-N
Compound name
2-hydroxypropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

5540
Patents

118.12319 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.13047 122.4
[M+Na]+ 141.11241 129.1
[M-H]- 117.11591 123.4
[M+NH4]+ 136.15701 145.0
[M+K]+ 157.08635 124.6
[M+H-H2O]+ 101.12045 121.5
[M+HCOO]- 163.12139 144.6
[M+CH3COO]- 177.13704 168.3
[M+Na-2H]- 139.09786 131.7
[M]+ 118.12264 121.5
[M]- 118.12374 121.5
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