CID 5919844

Nsc172997

Structural Information

Molecular Formula
C13H11Br2N3O
SMILES
C1=CC=C2C(=C1)C=C(C=N2)NC(=O)NC/C(=C/Br)/Br
InChI
InChI=1S/C13H11Br2N3O/c14-6-10(15)7-17-13(19)18-11-5-9-3-1-2-4-12(9)16-8-11/h1-6,8H,7H2,(H2,17,18,19)/b10-6-
InChIKey
WMMCKORFWLQKGZ-POHAHGRESA-N
Compound name
1-[(Z)-2,3-dibromoprop-2-enyl]-3-quinolin-3-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.92688 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.93416 159.8
[M+Na]+ 405.91610 167.5
[M-H]- 381.91960 165.2
[M+NH4]+ 400.96070 174.9
[M+K]+ 421.89004 151.0
[M+H-H2O]+ 365.92414 165.4
[M+HCOO]- 427.92508 174.3
[M+CH3COO]- 441.94073 217.3
[M+Na-2H]- 403.90155 166.8
[M]+ 382.92633 191.9
[M]- 382.92743 191.9
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