CID 135463972

6h-pyrimido(4,5-b)(1,4)benzothiazine, 7,8-dihydro-9-(3,4-dimethoxyphenethylamino)-7,7-dimethyl-4-(methylamino)-, hydrobromide, hydrate

Structural Information

Molecular Formula
C23H29N5O2S
SMILES
CC1(CC2=C(C(=NCCC3=CC(=C(C=C3)OC)OC)C1)SC4=NC=NC(=C4N2)NC)C
InChI
InChI=1S/C23H29N5O2S/c1-23(2)11-15(25-9-8-14-6-7-17(29-4)18(10-14)30-5)20-16(12-23)28-19-21(24-3)26-13-27-22(19)31-20/h6-7,10,13,28H,8-9,11-12H2,1-5H3,(H,24,26,27)
InChIKey
CFLTVCLTNPRKHZ-UHFFFAOYSA-N
Compound name
9-[2-(3,4-dimethoxyphenyl)ethylimino]-N,7,7-trimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.2042 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.21148 205.3
[M+Na]+ 462.19342 218.1
[M+NH4]+ 457.23802 213.5
[M+K]+ 478.16736 205.9
[M-H]- 438.19692 209.9
[M+Na-2H]- 460.17887 211.8
[M]+ 439.20365 209.0
[M]- 439.20475 209.0
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.