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]+ 236.058516 151.3
[M+Na]+ 258.040458 163.3
[M-H]- 234.043964 153.6
[M+NH4]+ 253.085063 171.8
[M+K]+ 274.014398 157.6
[M+H-H2O]+ 218.048500 145.2
[M+HCOO]- 280.049441 166.3
[M+CH3COO]- 294.065091 164.1
[M+Na-2H]- 256.025906 155.5
[M]+ 235.05069142 153.3
[M]- 235.05178858 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

literature stripe

Patent stripe

patents stripe