CID 14852616

117343-12-1

Structural Information

Molecular Formula
C8H7ClN4
SMILES
C1CC2=C(N3C(=NC=N3)N=C2C1)Cl
InChI
InChI=1S/C8H7ClN4/c9-7-5-2-1-3-6(5)12-8-10-4-11-13(7)8/h4H,1-3H2
InChIKey
ZAOHDQKVABHSOW-UHFFFAOYSA-N
Compound name
2-chloro-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.03592 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.043196 138.4
[M+Na]+ 217.025138 151.4
[M-H]- 193.028644 139.2
[M+NH4]+ 212.069743 159.1
[M+K]+ 232.999078 146.8
[M+H-H2O]+ 177.033180 130.2
[M+HCOO]- 239.034121 154.4
[M+CH3COO]- 253.049771 151.9
[M+Na-2H]- 215.010586 144.7
[M]+ 194.03537142 141.6
[M]- 194.03646858 141.6
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.