CID 24845127

103291-40-3

Structural Information

Molecular Formula
C22H27N5S
SMILES
CC(C)N(CC1=CC=CC=C1)C2=C3C(=NC=N2)SC4=C(CC(CC4=N3)(C)C)N
InChI
InChI=1S/C22H27N5S/c1-14(2)27(12-15-8-6-5-7-9-15)20-18-21(25-13-24-20)28-19-16(23)10-22(3,4)11-17(19)26-18/h5-9,13-14H,10-12,23H2,1-4H3
InChIKey
FEUHDOSXWVQGNB-UHFFFAOYSA-N
Compound name
4-N-benzyl-7,7-dimethyl-4-N-propan-2-yl-6,8-dihydropyrimido[4,5-b][1,4]benzothiazine-4,9-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.19873 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20601 192.8
[M+Na]+ 416.18795 199.6
[M-H]- 392.19145 197.0
[M+NH4]+ 411.23255 204.3
[M+K]+ 432.16189 193.5
[M+H-H2O]+ 376.19599 182.1
[M+HCOO]- 438.19693 202.9
[M+CH3COO]- 452.21258 200.7
[M+Na-2H]- 414.17340 196.3
[M]+ 393.19818 193.4
[M]- 393.19928 193.4
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.