CID 112500

62592-55-6

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 190.4
[M+Na]+ 440.01907 202.4
[M+NH4]+ 435.06367 192.5
[M+K]+ 455.99301 193.2
[M-H]- 416.02257 187.0
[M+Na-2H]- 438.00452 195.2
[M]+ 417.02930 190.8
[M]- 417.03040 190.8
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

patents stripe