CID 366523

Nsc635132

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CC1=C(SC2=CC=CC=C2N1)C(=O)CC(=O)C(=O)NC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C23H26N2O3S/c1-12-22(29-20-5-3-2-4-17(20)24-12)18(26)11-19(27)23(28)25-21-15-7-13-6-14(9-15)10-16(21)8-13/h2-5,13-16,21,24H,6-11H2,1H3,(H,25,28)
InChIKey
IAYLXAZUBSDEJC-UHFFFAOYSA-N
Compound name
N-(2-adamantyl)-4-(3-methyl-4H-1,4-benzothiazin-2-yl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1664 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 184.7
[M+Na]+ 433.15562 181.9
[M-H]- 409.15912 178.7
[M+NH4]+ 428.20022 198.1
[M+K]+ 449.12956 178.3
[M+H-H2O]+ 393.16366 177.1
[M+HCOO]- 455.16460 179.3
[M+CH3COO]- 469.18025 187.7
[M+Na-2H]- 431.14107 190.3
[M]+ 410.16585 184.7
[M]- 410.16695 184.7
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.