CID 3756

Isobatzelline c

Structural Information

Molecular Formula
C11H10ClN3O
SMILES
CN1C=C2CCN=C3C2=C1C(=O)C(=C3Cl)N
InChI
InChI=1S/C11H10ClN3O/c1-15-4-5-2-3-14-9-6(5)10(15)11(16)8(13)7(9)12/h4H,2-3,13H2,1H3
InChIKey
QNUUYJZICNRMSA-UHFFFAOYSA-N
Compound name
10-amino-9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

235.05124 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05852 151.3
[M+Na]+ 258.04046 163.3
[M-H]- 234.04396 153.6
[M+NH4]+ 253.08506 171.8
[M+K]+ 274.01440 157.6
[M+H-H2O]+ 218.04850 145.2
[M+HCOO]- 280.04944 166.3
[M+CH3COO]- 294.06509 164.1
[M+Na-2H]- 256.02591 155.5
[M]+ 235.05069 153.3
[M]- 235.05179 153.3
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.