CID 198739

1,3-propanediol, 2-methyl-2-((phenylmethyl)amino)-, hydrochloride

Structural Information

Molecular Formula
C11H17NO2
SMILES
CC(CO)(CO)NCC1=CC=CC=C1
InChI
InChI=1S/C11H17NO2/c1-11(8-13,9-14)12-7-10-5-3-2-4-6-10/h2-6,12-14H,7-9H2,1H3
InChIKey
KKZVNNFFJBMXGC-UHFFFAOYSA-N
Compound name
2-(benzylamino)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

195.12593 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.13321 144.5
[M+Na]+ 218.11515 149.7
[M-H]- 194.11865 145.0
[M+NH4]+ 213.15975 162.2
[M+K]+ 234.08909 146.8
[M+H-H2O]+ 178.12319 138.9
[M+HCOO]- 240.12413 165.3
[M+CH3COO]- 254.13978 181.4
[M+Na-2H]- 216.10060 151.6
[M]+ 195.12538 143.0
[M]- 195.12648 143.0
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

patents stripe