CID 9888108

194542-56-8

Structural Information

Molecular Formula
C18H14ClN5O3S
SMILES
CC1=NN(C(=C1C#N)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C18H14ClN5O3S/c1-12-16(11-20)17(24(22-12)14-5-3-2-4-6-14)21-18(25)23-28(26,27)15-9-7-13(19)8-10-15/h2-10H,1H3,(H2,21,23,25)
InChIKey
CWLFPWRNPQXWLD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfonyl-3-(4-cyano-5-methyl-2-phenylpyrazol-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

23
Patents

415.0506 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05788 207.7
[M+Na]+ 438.03982 218.3
[M-H]- 414.04332 213.7
[M+NH4]+ 433.08442 216.3
[M+K]+ 454.01376 211.1
[M+H-H2O]+ 398.04786 192.1
[M+HCOO]- 460.04880 217.3
[M+CH3COO]- 474.06445 230.1
[M+Na-2H]- 436.02527 207.2
[M]+ 415.05005 206.2
[M]- 415.05115 206.2
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