CID 13603301

Brn 4255522

Structural Information

Molecular Formula
C12H13N3O
SMILES
C1CC2=C(C=CC(=C2)N)C3=NNC(=O)CC31
InChI
InChI=1S/C12H13N3O/c13-9-3-4-10-7(5-9)1-2-8-6-11(16)14-15-12(8)10/h3-5,8H,1-2,6,13H2,(H,14,16)
InChIKey
ZQTAEDPFDWFOBY-UHFFFAOYSA-N
Compound name
8-amino-4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

215.10587 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.113146 146.6
[M+Na]+ 238.095088 154.3
[M-H]- 214.098594 147.1
[M+NH4]+ 233.139693 163.4
[M+K]+ 254.069028 149.0
[M+H-H2O]+ 198.103130 138.8
[M+HCOO]- 260.104071 162.1
[M+CH3COO]- 274.119721 157.4
[M+Na-2H]- 236.080536 153.5
[M]+ 215.10532142 140.3
[M]- 215.10641858 140.3
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

patents stripe