CID 30356

Nitrothepin maleate

Structural Information

Molecular Formula
C19H21N3O2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H21N3O2S/c1-20-8-10-21(11-9-20)17-12-14-4-2-3-5-18(14)25-19-7-6-15(22(23)24)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
BATSZLLAJYWFNI-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-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 183.4
[M+Na]+ 378.12466 195.8
[M+NH4]+ 373.16926 191.7
[M+K]+ 394.09860 189.2
[M-H]- 354.12816 189.0
[M+Na-2H]- 376.11011 188.9
[M]+ 355.13489 187.2
[M]- 355.13599 187.2
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.