CID 512396

Chembl100644

Structural Information

Molecular Formula
C19H17N3O4S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O4S/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
ZIJMBZFYYQTRSY-UHFFFAOYSA-N
Compound name
9-methoxy-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

1
References

3
Patents

383.09396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10124 191.9
[M+Na]+ 406.08318 198.1
[M-H]- 382.08668 198.3
[M+NH4]+ 401.12778 202.9
[M+K]+ 422.05712 192.9
[M+H-H2O]+ 366.09122 188.3
[M+HCOO]- 428.09216 205.3
[M+CH3COO]- 442.10781 209.9
[M+Na-2H]- 404.06863 194.9
[M]+ 383.09341 190.1
[M]- 383.09451 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe