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]+ 195.04320 138.4
[M+Na]+ 217.02514 151.4
[M-H]- 193.02864 139.2
[M+NH4]+ 212.06974 159.1
[M+K]+ 232.99908 146.8
[M+H-H2O]+ 177.03318 130.2
[M+HCOO]- 239.03412 154.4
[M+CH3COO]- 253.04977 151.9
[M+Na-2H]- 215.01059 144.7
[M]+ 194.03537 141.6
[M]- 194.03647 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.