CID 3042906

Azulenecarboxamide, 1-(n-methylpiperazinyl)-3-nitro-, hydrochloride

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CN1CCN(CC1)C(=O)C2=CC(=C3C2=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O3/c1-17-7-9-18(10-8-17)16(20)14-11-15(19(21)22)13-6-4-2-3-5-12(13)14/h2-6,11H,7-10H2,1H3
InChIKey
HEHVCCXSFWPXKE-UHFFFAOYSA-N
Compound name
(4-methylpiperazin-1-yl)-(3-nitroazulen-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12698 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 170.1
[M+Na]+ 322.116198 174.9
[M-H]- 298.119704 176.4
[M+NH4]+ 317.160803 183.5
[M+K]+ 338.090138 171.6
[M+H-H2O]+ 282.124240 165.8
[M+HCOO]- 344.125181 188.7
[M+CH3COO]- 358.140831 198.5
[M+Na-2H]- 320.101646 173.5
[M]+ 299.12643142 164.5
[M]- 299.12752858 164.5
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.