CID 112500

Dtxsid20886484

Structural Information

Molecular Formula
C17H12ClN5O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)Cl)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C17H12ClN5O4S/c1-27-15-8-7-12(28(18,25)26)9-13(15)20-21-16-14(10-19)22-23(17(16)24)11-5-3-2-4-6-11/h2-9,16H,1H3
InChIKey
NWSJILQZGMQIJS-UHFFFAOYSA-N
Compound name
3-[(3-cyano-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-methoxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

417.02985 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03713 204.7
[M+Na]+ 440.01907 216.6
[M-H]- 416.02257 213.1
[M+NH4]+ 435.06367 214.4
[M+K]+ 455.99301 210.6
[M+H-H2O]+ 400.02711 188.6
[M+HCOO]- 462.02805 217.1
[M+CH3COO]- 476.04370 234.1
[M+Na-2H]- 438.00452 205.1
[M]+ 417.02930 206.4
[M]- 417.03040 206.4
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

patents stripe