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]+ 300.13426 170.1
[M+Na]+ 322.11620 174.9
[M-H]- 298.11970 176.4
[M+NH4]+ 317.16080 183.5
[M+K]+ 338.09014 171.6
[M+H-H2O]+ 282.12424 165.8
[M+HCOO]- 344.12518 188.7
[M+CH3COO]- 358.14083 198.5
[M+Na-2H]- 320.10165 173.5
[M]+ 299.12643 164.5
[M]- 299.12753 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.