CID 3066733

111044-31-6

Structural Information

Molecular Formula
C22H15ClN4O4S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OCC3=NNC(=S)N3C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15ClN4O4S/c23-15-6-8-16(9-7-15)26-20(24-25-22(26)32)13-31-19-11-10-17(27(29)30)12-18(19)21(28)14-4-2-1-3-5-14/h1-12H,13H2,(H,25,32)
InChIKey
PKFXCKOFTPDTBM-UHFFFAOYSA-N
Compound name
[2-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-5-nitrophenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.05026 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.05754 206.2
[M+Na]+ 489.03948 213.0
[M-H]- 465.04298 214.6
[M+NH4]+ 484.08408 211.0
[M+K]+ 505.01342 200.6
[M+H-H2O]+ 449.04752 199.9
[M+HCOO]- 511.04846 216.5
[M+CH3COO]- 525.06411 221.0
[M+Na-2H]- 487.02493 206.9
[M]+ 466.04971 208.0
[M]- 466.05081 208.0
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.