CID 3066759

111070-79-2

Structural Information

Molecular Formula
C22H17N5O3S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NCC3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C22H17N5O3S/c28-21(15-7-3-1-4-8-15)18-13-17(27(29)30)11-12-19(18)23-14-20-24-25-22(31)26(20)16-9-5-2-6-10-16/h1-13,23H,14H2,(H,25,31)
InChIKey
MAPDIPUVFZFIHF-UHFFFAOYSA-N
Compound name
[5-nitro-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]phenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.10522 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11250 194.4
[M+Na]+ 454.09444 209.2
[M+NH4]+ 449.13904 200.0
[M+K]+ 470.06838 204.5
[M-H]- 430.09794 201.8
[M+Na-2H]- 452.07989 204.7
[M]+ 431.10467 198.8
[M]- 431.10577 198.8
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.