CID 3049435

Vufb-12284

Structural Information

Molecular Formula
C19H21N3O2S
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)[N+](=O)[O-])SC4=CC=CC=C24
InChI
InChI=1S/C19H21N3O2S/c1-20-8-10-21(11-9-20)17-13-14-12-15(22(23)24)6-7-18(14)25-19-5-3-2-4-16(17)19/h2-7,12,17H,8-11,13H2,1H3
InChIKey
KQSZSZMAIAEMCA-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.13544 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14272 183.7
[M+Na]+ 378.12466 187.1
[M-H]- 354.12816 189.3
[M+NH4]+ 373.16926 194.3
[M+K]+ 394.09860 182.1
[M+H-H2O]+ 338.13270 178.9
[M+HCOO]- 400.13364 193.3
[M+CH3COO]- 414.14929 209.2
[M+Na-2H]- 376.11011 187.1
[M]+ 355.13489 176.5
[M]- 355.13599 176.5
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.