CID 389292

Nsc685111

Structural Information

Molecular Formula
C21H25NO3S
SMILES
CC1=CC=C(C=C1)C2C(N2S(=O)(=O)C3=CC=C(C=C3)C)C(=O)C(C)(C)C
InChI
InChI=1S/C21H25NO3S/c1-14-6-10-16(11-7-14)18-19(20(23)21(3,4)5)22(18)26(24,25)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3
InChIKey
KWYXQHAUBJOQFR-UHFFFAOYSA-N
Compound name
2,2-dimethyl-1-[3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15552 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16280 184.0
[M+Na]+ 394.14474 193.3
[M-H]- 370.14824 193.1
[M+NH4]+ 389.18934 191.2
[M+K]+ 410.11868 187.8
[M+H-H2O]+ 354.15278 176.1
[M+HCOO]- 416.15372 197.4
[M+CH3COO]- 430.16937 218.9
[M+Na-2H]- 392.13019 184.6
[M]+ 371.15497 191.0
[M]- 371.15607 191.0
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

No patent data available for this compound.