CID 512427

Schembl6313402

Structural Information

Molecular Formula
C18H14FN3O3S
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4F
InChI
InChI=1S/C18H14FN3O3S/c19-14-4-2-1-3-11(14)10-21-8-7-20-18(23)17-16(21)13-9-12(22(24)25)5-6-15(13)26-17/h1-6,9H,7-8,10H2,(H,20,23)
InChIKey
OBGPORMXLSTNIM-UHFFFAOYSA-N
Compound name
1-[(2-fluorophenyl)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

371.074 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.08128 185.0
[M+Na]+ 394.06322 192.0
[M-H]- 370.06672 190.3
[M+NH4]+ 389.10782 196.6
[M+K]+ 410.03716 185.9
[M+H-H2O]+ 354.07126 180.8
[M+HCOO]- 416.07220 197.7
[M+CH3COO]- 430.08785 207.6
[M+Na-2H]- 392.04867 187.8
[M]+ 371.07345 180.9
[M]- 371.07455 180.9
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.