CID 34849

4-amino-n-(2-(4-(4-pyridinyl)-1-piperazinyl)ethyl)benzamide dihydrate

Structural Information

Molecular Formula
C18H21N5O
SMILES
C1CN=CC=C1[N+]2=CC=[N+](C=C2)CCNC(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H20N5O/c19-16-3-1-15(2-4-16)18(24)21-9-10-22-11-13-23(14-12-22)17-5-7-20-8-6-17/h1-5,7,11-14H,6,8-10H2,(H2-,19,21,24)/q+1/p+1
InChIKey
IZFGMNSTCPGBBK-UHFFFAOYSA-O
Compound name
4-amino-N-[2-[4-(2,3-dihydropyridin-4-yl)pyrazine-1,4-diium-1-yl]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.17462 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18190 179.4
[M+Na]+ 346.16384 183.6
[M-H]- 322.16734 184.5
[M+NH4]+ 341.20844 186.9
[M+K]+ 362.13778 166.7
[M+H-H2O]+ 306.17188 172.7
[M+HCOO]- 368.17282 197.8
[M+CH3COO]- 382.18847 198.3
[M+Na-2H]- 344.14929 189.3
[M]+ 323.17407 173.2
[M]- 323.17517 173.2
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.