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

1
Patents

219.11717 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.12445 142.4
[M+Na]+ 242.10639 148.9
[M-H]- 218.10989 143.2
[M+NH4]+ 237.15099 154.5
[M+K]+ 258.08033 147.7
[M+H-H2O]+ 202.11443 127.1
[M+HCOO]- 264.11537 154.7
[M+CH3COO]- 278.13102 151.1
[M+Na-2H]- 240.09184 145.8
[M]+ 219.11662 128.7
[M]- 219.11772 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