CID 135463970

80761-78-0

Structural Information

Molecular Formula
C22H27N5S
SMILES
CC(CC1=CC=CC=C1)N=C2CC(CC3=C2SC4=NC=NC(=C4N3)NC)(C)C
InChI
InChI=1S/C22H27N5S/c1-14(10-15-8-6-5-7-9-15)26-16-11-22(2,3)12-17-19(16)28-21-18(27-17)20(23-4)24-13-25-21/h5-9,13-14,27H,10-12H2,1-4H3,(H,23,24,25)
InChIKey
NMZDCTSOGDMVCV-UHFFFAOYSA-N
Compound name
N,7,7-trimethyl-9-(1-phenylpropan-2-ylimino)-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

393.19873 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20601 191.9
[M+Na]+ 416.18795 198.0
[M-H]- 392.19145 194.8
[M+NH4]+ 411.23255 203.0
[M+K]+ 432.16189 190.5
[M+H-H2O]+ 376.19599 181.4
[M+HCOO]- 438.19693 201.0
[M+CH3COO]- 452.21258 199.1
[M+Na-2H]- 414.17340 196.1
[M]+ 393.19818 190.1
[M]- 393.19928 190.1
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.