CID 3041689

Brn 0760942

Structural Information

Molecular Formula
C17H16Cl2N2O
SMILES
CN1CC(CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl)O
InChI
InChI=1S/C17H16Cl2N2O/c1-21-10-12(22)9-20-17(13-4-2-3-5-15(13)19)14-8-11(18)6-7-16(14)21/h2-8,12,22H,9-10H2,1H3
InChIKey
VKGAXAKTNSAMSO-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

334.06396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07124 170.8
[M+Na]+ 357.05318 177.1
[M-H]- 333.05668 172.3
[M+NH4]+ 352.09778 176.8
[M+K]+ 373.02712 174.3
[M+H-H2O]+ 317.06122 166.0
[M+HCOO]- 379.06216 174.0
[M+CH3COO]- 393.07781 174.3
[M+Na-2H]- 355.03863 169.4
[M]+ 334.06341 171.3
[M]- 334.06451 171.3
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

patents stripe