CID 372880

Nsc648592

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CCC1=C(C(=CC=C1)C(C)C)NC(=O)C(=O)C2C(=O)NC3=CC=CC=C3S2=O
InChI
InChI=1S/C21H22N2O4S/c1-4-13-8-7-9-14(12(2)3)17(13)23-20(25)18(24)19-21(26)22-15-10-5-6-11-16(15)28(19)27/h5-12,19H,4H2,1-3H3,(H,22,26)(H,23,25)
InChIKey
WVKORGAIDBIUHA-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)-N-(2-ethyl-6-propan-2-ylphenyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13004 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 191.4
[M+Na]+ 421.11926 196.7
[M-H]- 397.12276 195.6
[M+NH4]+ 416.16386 201.3
[M+K]+ 437.09320 191.3
[M+H-H2O]+ 381.12730 183.1
[M+HCOO]- 443.12824 201.6
[M+CH3COO]- 457.14389 223.9
[M+Na-2H]- 419.10471 189.0
[M]+ 398.12949 192.1
[M]- 398.13059 192.1
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.