CID 6052864

Nsc168436

Structural Information

Molecular Formula
C14H13Cl2N3O
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=O)NC/C(=C/Cl)/Cl
InChI
InChI=1S/C14H13Cl2N3O/c1-9-6-13(11-4-2-3-5-12(11)18-9)19-14(20)17-8-10(16)7-15/h2-7H,8H2,1H3,(H2,17,18,19,20)/b10-7-
InChIKey
FUMSVHXPSIYFKT-YFHOEESVSA-N
Compound name
1-[(Z)-2,3-dichloroprop-2-enyl]-3-(2-methylquinolin-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.04358 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05086 167.5
[M+Na]+ 332.03280 175.7
[M-H]- 308.03630 169.8
[M+NH4]+ 327.07740 183.0
[M+K]+ 348.00674 169.0
[M+H-H2O]+ 292.04084 161.5
[M+HCOO]- 354.04178 180.1
[M+CH3COO]- 368.05743 206.7
[M+Na-2H]- 330.01825 172.1
[M]+ 309.04303 170.0
[M]- 309.04413 170.0
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.