CID 54223790

Tert-butyl n-[4-chloro-3-(hydroxymethyl)phenyl]carbamate

Structural Information

Molecular Formula
C12H16ClNO3
SMILES
CC(C)(C)OC(=O)NC1=CC(=C(C=C1)Cl)CO
InChI
InChI=1S/C12H16ClNO3/c1-12(2,3)17-11(16)14-9-4-5-10(13)8(6-9)7-15/h4-6,15H,7H2,1-3H3,(H,14,16)
InChIKey
QELHOZLOTUGMOU-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-chloro-3-(hydroxymethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
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 164.5
[M-H]- 256.074604 159.2
[M+NH4]+ 275.115703 174.0
[M+K]+ 296.045038 161.0
[M+H-H2O]+ 240.079140 151.9
[M+HCOO]- 302.080081 173.4
[M+CH3COO]- 316.095731 193.3
[M+Na-2H]- 278.056546 160.7
[M]+ 257.08133142 160.0
[M]- 257.08242858 160.0
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