CID 3025305

102434-20-8

Structural Information

Molecular Formula
C13H12BrClN2O
SMILES
C1=CC=C2C(=C1)C(=CC=C2Cl)NC(=O)NCCBr
InChI
InChI=1S/C13H12BrClN2O/c14-7-8-16-13(18)17-12-6-5-11(15)9-3-1-2-4-10(9)12/h1-6H,7-8H2,(H2,16,17,18)
InChIKey
NEBWHEWBRVODCI-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-(4-chloronaphthalen-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.98215 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.98943 163.3
[M+Na]+ 348.97137 174.2
[M-H]- 324.97487 169.9
[M+NH4]+ 344.01597 182.5
[M+K]+ 364.94531 160.1
[M+H-H2O]+ 308.97941 162.6
[M+HCOO]- 370.98035 180.7
[M+CH3COO]- 384.99600 206.2
[M+Na-2H]- 346.95682 170.8
[M]+ 325.98160 183.1
[M]- 325.98270 183.1
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.