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 197.4
[M+Na]+ 454.09444 202.7
[M-H]- 430.09794 205.7
[M+NH4]+ 449.13904 202.3
[M+K]+ 470.06838 190.1
[M+H-H2O]+ 414.10248 190.5
[M+HCOO]- 476.10342 213.3
[M+CH3COO]- 490.11907 219.2
[M+Na-2H]- 452.07989 200.4
[M]+ 431.10467 194.7
[M]- 431.10577 194.7
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.