CID 106471810

1697378-98-5

Structural Information

Molecular Formula
C8H7ClN4O
SMILES
C1COCC2=C(N3C(=NC=N3)N=C21)Cl
InChI
InChI=1S/C8H7ClN4O/c9-7-5-3-14-2-1-6(5)12-8-10-4-11-13(7)8/h4H,1-3H2
InChIKey
ZNPDDNPATLFELN-UHFFFAOYSA-N
Compound name
8-chloro-11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03084 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03812 140.3
[M+Na]+ 233.02006 152.5
[M-H]- 209.02356 141.0
[M+NH4]+ 228.06466 157.1
[M+K]+ 248.99400 148.9
[M+H-H2O]+ 193.02810 131.6
[M+HCOO]- 255.02904 153.2
[M+CH3COO]- 269.04469 153.1
[M+Na-2H]- 231.00551 149.2
[M]+ 210.03029 143.2
[M]- 210.03139 143.2
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.