CID 5833009

Nsc168596

Structural Information

Molecular Formula
C13H12BrN3O
SMILES
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)NC/C=C/Br
InChI
InChI=1S/C13H12BrN3O/c14-6-3-7-15-13(18)17-11-8-10-4-1-2-5-12(10)16-9-11/h1-6,8-9H,7H2,(H2,15,17,18)/b6-3+
InChIKey
FLBYEMCMKHMZTI-ZZXKWVIFSA-N
Compound name
1-[(E)-3-bromoprop-2-enyl]-3-quinolin-3-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

305.01636 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.02364 158.7
[M+Na]+ 328.00558 168.1
[M-H]- 304.00908 163.9
[M+NH4]+ 323.05018 176.3
[M+K]+ 343.97952 155.2
[M+H-H2O]+ 288.01362 156.5
[M+HCOO]- 350.01456 179.6
[M+CH3COO]- 364.03021 202.7
[M+Na-2H]- 325.99103 167.7
[M]+ 305.01581 176.0
[M]- 305.01691 176.0
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