CID 3059041

76061-67-1

Structural Information

Molecular Formula
C17H21ClN2
SMILES
CCCN1CCN2C3=C(C=C(C=C3)Cl)C4=C2C1CCC4
InChI
InChI=1S/C17H21ClN2/c1-2-8-19-9-10-20-15-7-6-12(18)11-14(15)13-4-3-5-16(19)17(13)20/h6-7,11,16H,2-5,8-10H2,1H3
InChIKey
DESAPYFZNNGTSP-UHFFFAOYSA-N
Compound name
12-chloro-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.1393 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14658 169.1
[M+Na]+ 311.12852 178.2
[M-H]- 287.13202 171.1
[M+NH4]+ 306.17312 188.3
[M+K]+ 327.10246 170.9
[M+H-H2O]+ 271.13656 160.8
[M+HCOO]- 333.13750 179.3
[M+CH3COO]- 347.15315 179.6
[M+Na-2H]- 309.11397 172.4
[M]+ 288.13875 170.6
[M]- 288.13985 170.6
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

No patent data available for this compound.