CID 390274

Nsc687566

Structural Information

Molecular Formula
C20H13N5O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NN2C(=C(C(=C(C2=O)C#N)C3=CC=C(C=C3)[N+](=O)[O-])C#N)S
InChI
InChI=1S/C20H13N5O5S2/c1-12-2-8-15(9-3-12)32(29,30)23-24-19(26)16(10-21)18(17(11-22)20(24)31)13-4-6-14(7-5-13)25(27)28/h2-9,23,31H,1H3
InChIKey
MBZSUORCBILDHX-UHFFFAOYSA-N
Compound name
N-[3,5-dicyano-4-(4-nitrophenyl)-2-oxo-6-sulfanylpyridin-1-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0358 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04308 230.1
[M+Na]+ 490.02502 238.6
[M-H]- 466.02852 235.1
[M+NH4]+ 485.06962 233.3
[M+K]+ 505.99896 230.5
[M+H-H2O]+ 450.03306 215.0
[M+HCOO]- 512.03400 233.5
[M+CH3COO]- 526.04965 243.3
[M+Na-2H]- 488.01047 227.9
[M]+ 467.03525 222.1
[M]- 467.03635 222.1
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.