CID 43656913

4-(1,4-diazepan-1-yl)-3-fluorobenzonitrile hydrochloride

Structural Information

Molecular Formula
C12H14FN3
SMILES
C1CNCCN(C1)C2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C12H14FN3/c13-11-8-10(9-14)2-3-12(11)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2
InChIKey
DIAOLZAHIAQRIM-UHFFFAOYSA-N
Compound name
4-(1,4-diazepan-1-yl)-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

219.11717 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.124446 142.4
[M+Na]+ 242.106388 148.9
[M-H]- 218.109894 143.2
[M+NH4]+ 237.150993 154.5
[M+K]+ 258.080328 147.7
[M+H-H2O]+ 202.114430 127.1
[M+HCOO]- 264.115371 154.7
[M+CH3COO]- 278.131021 151.1
[M+Na-2H]- 240.091836 145.8
[M]+ 219.11662142 128.7
[M]- 219.11771858 128.7
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