CID 283017

Py 490

Structural Information

Molecular Formula
C12H9ClN4
SMILES
C1=CC(=CC2=C1C=CC3=C2C(=NC(=N3)N)N)Cl
InChI
InChI=1S/C12H9ClN4/c13-7-3-1-6-2-4-9-10(8(6)5-7)11(14)17-12(15)16-9/h1-5H,(H4,14,15,16,17)
InChIKey
YLALQNZRNZTGHV-UHFFFAOYSA-N
Compound name
9-chlorobenzo[f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

244.05157 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05885 151.0
[M+Na]+ 267.04079 163.9
[M-H]- 243.04429 153.9
[M+NH4]+ 262.08539 168.4
[M+K]+ 283.01473 156.8
[M+H-H2O]+ 227.04883 143.7
[M+HCOO]- 289.04977 169.1
[M+CH3COO]- 303.06542 163.8
[M+Na-2H]- 265.02624 160.5
[M]+ 244.05102 152.5
[M]- 244.05212 152.5
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

patents stripe