CID 20477974

84589-11-7

Structural Information

Molecular Formula
C21H26N2S2
SMILES
CC1(CSC2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)NC(CS4)(C)C)C
InChI
InChI=1S/C21H26N2S2/c1-20(2)12-24-18-10-14(5-7-16(18)22-20)9-15-6-8-17-19(11-15)25-13-21(3,4)23-17/h5-8,10-11,22-23H,9,12-13H2,1-4H3
InChIKey
RMKZWXPGSUJDMO-UHFFFAOYSA-N
Compound name
7-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazin-7-yl)methyl]-3,3-dimethyl-2,4-dihydro-1,4-benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

370.15375 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.161026 179.4
[M+Na]+ 393.142968 186.8
[M-H]- 369.146474 180.4
[M+NH4]+ 388.187573 194.5
[M+K]+ 409.116908 178.2
[M+H-H2O]+ 353.151010 171.9
[M+HCOO]- 415.151951 179.8
[M+CH3COO]- 429.167601 186.8
[M+Na-2H]- 391.128416 182.6
[M]+ 370.15320142 176.5
[M]- 370.15429858 176.5
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

patents stripe