CID 512421

Schembl6318750

Structural Information

Molecular Formula
C18H14ClN3O3S
SMILES
C1CN(C2=C(C(=O)N1)SC3=C2C=C(C=C3)[N+](=O)[O-])CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H14ClN3O3S/c19-12-3-1-2-11(8-12)10-21-7-6-20-18(23)17-16(21)14-9-13(22(24)25)4-5-15(14)26-17/h1-5,8-9H,6-7,10H2,(H,20,23)
InChIKey
FHLQYEXSKHKXMF-UHFFFAOYSA-N
Compound name
1-[(3-chlorophenyl)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

8
Patents

387.04443 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05171 190.6
[M+Na]+ 410.03365 198.6
[M-H]- 386.03715 196.7
[M+NH4]+ 405.07825 202.5
[M+K]+ 426.00759 192.1
[M+H-H2O]+ 370.04169 187.3
[M+HCOO]- 432.04263 200.0
[M+CH3COO]- 446.05828 208.5
[M+Na-2H]- 408.01910 193.3
[M]+ 387.04388 189.3
[M]- 387.04498 189.3
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