CID 512418

Schembl6318572

Structural Information

Molecular Formula
C19H17N3O4S
SMILES
COC1=CC=CC(=C1)CN2CCNC(=O)C3=C2C4=C(S3)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O4S/c1-26-14-4-2-3-12(9-14)11-21-8-7-20-19(23)18-17(21)15-10-13(22(24)25)5-6-16(15)27-18/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)
InChIKey
XISKSIVCUJAQIK-UHFFFAOYSA-N
Compound name
1-[(3-methoxyphenyl)methyl]-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

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

No literature data available for this compound.

Patent stripe

patents stripe