CID 3025313

102434-30-0

Structural Information

Molecular Formula
C15H17BrN2O
SMILES
CC1=C(C2=CC=CC=C2C=C1)CNC(=O)NCCBr
InChI
InChI=1S/C15H17BrN2O/c1-11-6-7-12-4-2-3-5-13(12)14(11)10-18-15(19)17-9-8-16/h2-7H,8-10H2,1H3,(H2,17,18,19)
InChIKey
KGTXKRZKICGBJG-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-[(2-methylnaphthalen-1-yl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.05243 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05971 166.7
[M+Na]+ 343.04165 175.7
[M-H]- 319.04515 173.1
[M+NH4]+ 338.08625 185.2
[M+K]+ 359.01559 163.1
[M+H-H2O]+ 303.04969 164.8
[M+HCOO]- 365.05063 187.7
[M+CH3COO]- 379.06628 208.4
[M+Na-2H]- 341.02710 173.5
[M]+ 320.05188 185.0
[M]- 320.05298 185.0
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

No patent data available for this compound.