CID 71718072

1235397-05-3

Structural Information

Molecular Formula
C20H15N5O3S2
SMILES
CN1C(=CC=N1)C2=CC=CC=C2OC3=C(C=C(C=C3)S(=O)(=O)NC4=NC=CS4)C#N
InChI
InChI=1S/C20H15N5O3S2/c1-25-17(8-9-23-25)16-4-2-3-5-19(16)28-18-7-6-15(12-14(18)13-21)30(26,27)24-20-22-10-11-29-20/h2-12H,1H3,(H,22,24)
InChIKey
MKSKJVIBSRUWSZ-UHFFFAOYSA-N
Compound name
3-cyano-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

10
Patents

437.06165 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06893 215.0
[M+Na]+ 460.05087 228.0
[M-H]- 436.05437 223.0
[M+NH4]+ 455.09547 223.1
[M+K]+ 476.02481 220.3
[M+H-H2O]+ 420.05891 199.6
[M+HCOO]- 482.05985 225.5
[M+CH3COO]- 496.07550 222.5
[M+Na-2H]- 458.03632 213.3
[M]+ 437.06110 215.4
[M]- 437.06220 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe