CID 512430

5h-[1]benzothieno[3,2-e]-1,4-diazepin-5-one, 1,2,3,4-tetrahydro-9-(methylthio)-1-[(3-nitrophenyl)methyl]-

Structural Information

Molecular Formula
C19H17N3O3S2
SMILES
CSC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O3S2/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)
InChIKey
WAXNAGKKSBMKBW-UHFFFAOYSA-N
Compound name
9-methylsulfanyl-1-[(3-nitrophenyl)methyl]-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

399.07114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07842 195.1
[M+Na]+ 422.06036 200.9
[M-H]- 398.06386 200.6
[M+NH4]+ 417.10496 205.6
[M+K]+ 438.03430 194.4
[M+H-H2O]+ 382.06840 192.1
[M+HCOO]- 444.06934 203.1
[M+CH3COO]- 458.08499 211.8
[M+Na-2H]- 420.04581 196.6
[M]+ 399.07059 192.4
[M]- 399.07169 192.4
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.