CID 485075

Ex-a7943w

Structural Information

Molecular Formula
C13H13ClN4
SMILES
C1CC2=C(C=C(C=C2)Cl)C3=C(C1)N=C(N=C3N)N
InChI
InChI=1S/C13H13ClN4/c14-8-5-4-7-2-1-3-10-11(9(7)6-8)12(15)18-13(16)17-10/h4-6H,1-3H2,(H4,15,16,17,18)
InChIKey
IXLXFIHTMQZLIF-UHFFFAOYSA-N
Compound name
14-chloro-4,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0829 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09018 156.9
[M+Na]+ 283.07212 167.3
[M-H]- 259.07562 160.5
[M+NH4]+ 278.11672 173.0
[M+K]+ 299.04606 165.5
[M+H-H2O]+ 243.08016 149.3
[M+HCOO]- 305.08110 172.1
[M+CH3COO]- 319.09675 168.2
[M+Na-2H]- 281.05757 163.7
[M]+ 260.08235 153.2
[M]- 260.08345 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.