CID 3481451

1-(p-chlorophenyl)-2,2-dimethyl-1,3-propanediol-3-carbamate

Structural Information

Molecular Formula
C12H16ClNO3
SMILES
CC(C)(COC(=O)N)C(C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C12H16ClNO3/c1-12(2,7-17-11(14)16)10(15)8-3-5-9(13)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,14,16)
InChIKey
VPINAMCGEJTXAA-UHFFFAOYSA-N
Compound name
[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.08188 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.089156 156.5
[M+Na]+ 280.071098 163.2
[M-H]- 256.074604 158.3
[M+NH4]+ 275.115703 173.2
[M+K]+ 296.045038 159.8
[M+H-H2O]+ 240.079140 151.8
[M+HCOO]- 302.080081 171.9
[M+CH3COO]- 316.095731 193.7
[M+Na-2H]- 278.056546 159.1
[M]+ 257.08133142 158.2
[M]- 257.08242858 158.2
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

No patent data available for this compound.