CID 512423

9-nitro-1-prop-2-ynyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C14H11N3O3S
SMILES
C#CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O3S/c1-2-6-16-7-5-15-14(18)13-12(16)10-8-9(17(19)20)3-4-11(10)21-13/h1,3-4,8H,5-7H2,(H,15,18)
InChIKey
CTQYLGAWAKITKY-UHFFFAOYSA-N
Compound name
9-nitro-1-prop-2-ynyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05940 177.5
[M+Na]+ 324.04134 186.8
[M-H]- 300.04484 179.0
[M+NH4]+ 319.08594 190.1
[M+K]+ 340.01528 179.7
[M+H-H2O]+ 284.04938 168.7
[M+HCOO]- 346.05032 185.9
[M+CH3COO]- 360.06597 201.5
[M+Na-2H]- 322.02679 178.9
[M]+ 301.05157 169.2
[M]- 301.05267 169.2
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.