CID 512417

1,4-diallyl-9-nitro-2,3-dihydrobenzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
C=CCN1CCN(C(=O)C2=C1C3=C(S2)C=CC(=C3)[N+](=O)[O-])CC=C
InChI
InChI=1S/C17H17N3O3S/c1-3-7-18-9-10-19(8-4-2)17(21)16-15(18)13-11-12(20(22)23)5-6-14(13)24-16/h3-6,11H,1-2,7-10H2
InChIKey
BVCMLVOEQWDELJ-UHFFFAOYSA-N
Compound name
9-nitro-1,4-bis(prop-2-enyl)-2,3-dihydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.09906 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 182.6
[M+Na]+ 366.08828 189.7
[M-H]- 342.09178 187.1
[M+NH4]+ 361.13288 196.3
[M+K]+ 382.06222 184.0
[M+H-H2O]+ 326.09632 179.6
[M+HCOO]- 388.09726 196.8
[M+CH3COO]- 402.11291 206.6
[M+Na-2H]- 364.07373 184.3
[M]+ 343.09851 181.5
[M]- 343.09961 181.5
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.