CID 9570551

36040-25-2

Structural Information

Molecular Formula
C16H12ClN3O
SMILES
CNC(=O)/N=C/1\C2=C(C=CC3=C1C=C(C=C3)Cl)N=CC=C2
InChI
InChI=1S/C16H12ClN3O/c1-18-16(21)20-15-12-3-2-8-19-14(12)7-5-10-4-6-11(17)9-13(10)15/h2-9H,1H3,(H,18,21)/b20-15+
InChIKey
UIPPEGHWCOFPDX-HMMYKYKNSA-N
Compound name
(1Z)-1-(14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0669 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07418 165.3
[M+Na]+ 320.05612 176.1
[M-H]- 296.05962 172.6
[M+NH4]+ 315.10072 182.2
[M+K]+ 336.03006 175.0
[M+H-H2O]+ 280.06416 158.6
[M+HCOO]- 342.06510 185.7
[M+CH3COO]- 356.08075 177.8
[M+Na-2H]- 318.04157 174.2
[M]+ 297.06635 167.2
[M]- 297.06745 167.2
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.