CID 67274244

N-(4-bromo-3-fluorophenyl)carbamic acid phenylmethyl ester

Structural Information

Molecular Formula
C14H11BrFNO2
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC(=C(C=C2)Br)F
InChI
InChI=1S/C14H11BrFNO2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKey
UPTMRBYILBFUPA-UHFFFAOYSA-N
Compound name
benzyl N-(4-bromo-3-fluorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

322.99573 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00301 164.4
[M+Na]+ 345.98495 174.5
[M-H]- 321.98845 172.1
[M+NH4]+ 341.02955 181.8
[M+K]+ 361.95889 162.6
[M+H-H2O]+ 305.99299 161.7
[M+HCOO]- 367.99393 185.6
[M+CH3COO]- 382.00958 203.6
[M+Na-2H]- 343.97040 170.0
[M]+ 322.99518 182.2
[M]- 322.99628 182.2
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

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