CID 366114

Nsc634401

Structural Information

Molecular Formula
C21H24N2O4S
SMILES
CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)CC2C(=O)NC3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C21H24N2O4S/c1-13-8-7-9-14(21(2,3)4)19(13)23-18(24)12-17-20(25)22-15-10-5-6-11-16(15)28(17,26)27/h5-11,17H,12H2,1-4H3,(H,22,25)(H,23,24)
InChIKey
FKSNZQTVRAYJFA-UHFFFAOYSA-N
Compound name
N-(2-tert-butyl-6-methylphenyl)-2-(1,1,3-trioxo-4H-1lambda6,4-benzothiazin-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1457 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15298 192.8
[M+Na]+ 423.13492 200.2
[M-H]- 399.13842 197.4
[M+NH4]+ 418.17952 205.1
[M+K]+ 439.10886 194.7
[M+H-H2O]+ 383.14296 185.4
[M+HCOO]- 445.14390 203.5
[M+CH3COO]- 459.15955 221.3
[M+Na-2H]- 421.12037 195.1
[M]+ 400.14515 194.6
[M]- 400.14625 194.6
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.