CID 9838284

Ci-1002

Structural Information

Molecular Formula
C13H14Cl2N2
SMILES
C1CCC2=NC3=C(CN2CC1)C(=CC(=C3)Cl)Cl
InChI
InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2
InChIKey
WTPSHLVHJOJDIF-UHFFFAOYSA-N
Compound name
1,3-dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

64
Patents

268.0534 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.060676 153.8
[M+Na]+ 291.042618 163.7
[M-H]- 267.046124 156.0
[M+NH4]+ 286.087223 170.5
[M+K]+ 307.016558 160.8
[M+H-H2O]+ 251.050660 146.2
[M+HCOO]- 313.051601 160.6
[M+CH3COO]- 327.067251 164.5
[M+Na-2H]- 289.028066 159.6
[M]+ 268.05285142 150.6
[M]- 268.05394858 150.6
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