CID 11693711

Pyrasulfotole

Structural Information

Molecular Formula
C14H13F3N2O4S
SMILES
CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C
InChI
InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3
InChIKey
CZRVDACSCJKRFL-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

13317
Patents

362.0548 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06208 185.6
[M+Na]+ 385.04402 192.8
[M+NH4]+ 380.08862 187.3
[M+K]+ 401.01796 190.2
[M-H]- 361.04752 179.9
[M+Na-2H]- 383.02947 186.1
[M]+ 362.05425 184.9
[M]- 362.05535 184.9
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

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