CID 512420

Schembl6313536

Structural Information

Molecular Formula
C18H15N3O3S
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C18H15N3O3S/c22-18-17-16(14-10-13(21(23)24)6-7-15(14)25-17)20(9-8-19-18)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,22)
InChIKey
YLHFRUNOZZFEFB-UHFFFAOYSA-N
Compound name
1-benzyl-9-nitro-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

3
Patents

353.0834 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09068 184.1
[M+Na]+ 376.07262 190.4
[M-H]- 352.07612 190.4
[M+NH4]+ 371.11722 196.2
[M+K]+ 392.04656 184.5
[M+H-H2O]+ 336.08066 180.6
[M+HCOO]- 398.08160 197.8
[M+CH3COO]- 412.09725 204.0
[M+Na-2H]- 374.05807 187.8
[M]+ 353.08285 180.4
[M]- 353.08395 180.4
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.