CID 57336054

Np-1815-px

Structural Information

Molecular Formula
C21H14N4O3S
SMILES
C1C(=O)NC2=C(C=CC3=CC=CC=C32)N(C1=O)C4=CC=CC(=C4)C5=NC(=S)ON5
InChI
InChI=1S/C21H14N4O3S/c26-17-11-18(27)25(14-6-3-5-13(10-14)20-23-21(29)28-24-20)16-9-8-12-4-1-2-7-15(12)19(16)22-17/h1-10H,11H2,(H,22,26)(H,23,24,29)
InChIKey
BNMITFGQPNUZHK-UHFFFAOYSA-N
Compound name
5-[3-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

73
Patents

402.07867 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08595 199.4
[M+Na]+ 425.06789 213.9
[M+NH4]+ 420.11249 204.8
[M+K]+ 441.04183 207.3
[M-H]- 401.07139 204.0
[M+Na-2H]- 423.05334 204.7
[M]+ 402.07812 203.3
[M]- 402.07922 203.3
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