CID 3042908

Acetamide, n-(3-((4-methyl-1-piperazinyl)carbonyl)-1-azulenyl)-, hydrochloride

Structural Information

Molecular Formula
C18H21N3O2
SMILES
CC(=O)NC1=C2C=CC=CC=C2C(=C1)C(=O)N3CCN(CC3)C
InChI
InChI=1S/C18H21N3O2/c1-13(22)19-17-12-16(14-6-4-3-5-7-15(14)17)18(23)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H,19,22)
InChIKey
ATAKQBIXCCDTDI-UHFFFAOYSA-N
Compound name
N-[3-(4-methylpiperazine-1-carbonyl)azulen-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1634 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.170676 173.6
[M+Na]+ 334.152618 178.6
[M-H]- 310.156124 179.8
[M+NH4]+ 329.197223 187.2
[M+K]+ 350.126558 178.7
[M+H-H2O]+ 294.160660 164.9
[M+HCOO]- 356.161601 191.1
[M+CH3COO]- 370.177251 209.0
[M+Na-2H]- 332.138066 173.9
[M]+ 311.16285142 169.5
[M]- 311.16394858 169.5
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.