CID 280291

Nsc131827

Structural Information

Molecular Formula
C10H6Cl2N4
SMILES
CC1=CC=CC2=NC3=C(N12)N=C(C(=N3)Cl)Cl
InChI
InChI=1S/C10H6Cl2N4/c1-5-3-2-4-6-13-9-10(16(5)6)15-8(12)7(11)14-9/h2-4H,1H3
InChIKey
ZXXXOIXSCLBZKX-UHFFFAOYSA-N
Compound name
4,5-dichloro-13-methyl-1,3,6,8-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.99695 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.00423 150.5
[M+Na]+ 274.98617 165.8
[M-H]- 250.98967 150.8
[M+NH4]+ 270.03077 168.0
[M+K]+ 290.96011 158.8
[M+H-H2O]+ 234.99421 142.2
[M+HCOO]- 296.99515 160.9
[M+CH3COO]- 311.01080 163.3
[M+Na-2H]- 272.97162 157.6
[M]+ 251.99640 156.5
[M]- 251.99750 156.5
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.