CID 3090796

(2,2,3-trichloro-1-hydroxy-3-phenyl-propyl)-carbamic acid methyl ester

Structural Information

Molecular Formula
C11H12Cl3NO3
SMILES
COC(=O)NC(C(C(C1=CC=CC=C1)Cl)(Cl)Cl)O
InChI
InChI=1S/C11H12Cl3NO3/c1-18-10(17)15-9(16)11(13,14)8(12)7-5-3-2-4-6-7/h2-6,8-9,16H,1H3,(H,15,17)
InChIKey
JWPSPSHAERZDKC-UHFFFAOYSA-N
Compound name
methyl N-(2,2,3-trichloro-1-hydroxy-3-phenylpropyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.98828 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.99556 160.7
[M+Na]+ 333.97750 167.1
[M-H]- 309.98100 161.5
[M+NH4]+ 329.02210 175.7
[M+K]+ 349.95144 162.3
[M+H-H2O]+ 293.98554 157.7
[M+HCOO]- 355.98648 166.0
[M+CH3COO]- 370.00213 199.9
[M+Na-2H]- 331.96295 163.0
[M]+ 310.98773 163.5
[M]- 310.98883 163.5
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.