CID 3004200

Nsc636099

Structural Information

Molecular Formula
C20H21ClN2O2S
SMILES
C1C2CC3CC1CC(C2)C3NC(=O)/C(=C\4/C(=O)NC5=CC=CC=C5S4)/Cl
InChI
InChI=1S/C20H21ClN2O2S/c21-16(18-20(25)22-14-3-1-2-4-15(14)26-18)19(24)23-17-12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,17H,5-9H2,(H,22,25)(H,23,24)/b18-16+
InChIKey
VSRUGCAIVWHLGG-FBMGVBCBSA-N
Compound name
(2E)-N-(2-adamantyl)-2-chloro-2-(3-oxo-4H-1,4-benzothiazin-2-ylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10123 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.10851 175.8
[M+Na]+ 411.09045 175.3
[M-H]- 387.09395 170.4
[M+NH4]+ 406.13505 191.6
[M+K]+ 427.06439 170.1
[M+H-H2O]+ 371.09849 169.9
[M+HCOO]- 433.09943 167.3
[M+CH3COO]- 447.11508 179.9
[M+Na-2H]- 409.07590 182.2
[M]+ 388.10068 175.3
[M]- 388.10178 175.3
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.