CID 41187

1-(2-(diethylamino)ethyl)-3-nitroazulenecarboxamide hydrochloride

Structural Information

Molecular Formula
C17H21N3O3
SMILES
CCN(CC)CCNC(=O)C1=CC(=C2C1=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H21N3O3/c1-3-19(4-2)11-10-18-17(21)15-12-16(20(22)23)14-9-7-5-6-8-13(14)15/h5-9,12H,3-4,10-11H2,1-2H3,(H,18,21)
InChIKey
IWQBSRASEBCBEN-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-3-nitroazulene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1583 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16558 176.9
[M+Na]+ 338.14752 180.2
[M-H]- 314.15102 183.9
[M+NH4]+ 333.19212 192.4
[M+K]+ 354.12146 179.1
[M+H-H2O]+ 298.15556 174.2
[M+HCOO]- 360.15650 202.6
[M+CH3COO]- 374.17215 210.3
[M+Na-2H]- 336.13297 180.8
[M]+ 315.15775 176.4
[M]- 315.15885 176.4
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.