CID 456175

Batzelline d

Structural Information

Molecular Formula
C10H7ClN2O2
SMILES
C1CN=C2C3=C1C=NC3=C(C(=C2Cl)O)O
InChI
InChI=1S/C10H7ClN2O2/c11-6-7-5-4(1-2-12-7)3-13-8(5)10(15)9(6)14/h3,14-15H,1-2H2
InChIKey
ZLXVNMMVYGCTDX-UHFFFAOYSA-N
Compound name
9-chloro-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaene-10,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.0196 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02688 143.1
[M+Na]+ 245.00882 156.3
[M-H]- 221.01232 144.0
[M+NH4]+ 240.05342 163.4
[M+K]+ 260.98276 150.4
[M+H-H2O]+ 205.01686 137.7
[M+HCOO]- 267.01780 158.0
[M+CH3COO]- 281.03345 156.6
[M+Na-2H]- 242.99427 150.5
[M]+ 222.01905 147.5
[M]- 222.02015 147.5
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

No patent data available for this compound.