CID 2455

4-methyl-4'-(3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide

Structural Information

Molecular Formula
C15H9F6N5OS
SMILES
CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)
InChIKey
XPRZIORDEVHURQ-UHFFFAOYSA-N
Compound name
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

83
References

250
Patents

421.0432 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05048 185.8
[M+Na]+ 444.03242 198.3
[M-H]- 420.03592 185.8
[M+NH4]+ 439.07702 195.1
[M+K]+ 460.00636 191.5
[M+H-H2O]+ 404.04046 172.8
[M+HCOO]- 466.04140 195.2
[M+CH3COO]- 480.05705 221.6
[M+Na-2H]- 442.01787 184.1
[M]+ 421.04265 183.9
[M]- 421.04375 183.9
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