CID 135406315

80761-74-6

Structural Information

Molecular Formula
C21H25N5S
SMILES
CC1(CC2=C(C(=NCC3=CC=CC=C3)C1)SC4=NC=NC(=C4N2)N(C)C)C
InChI
InChI=1S/C21H25N5S/c1-21(2)10-15(22-12-14-8-6-5-7-9-14)18-16(11-21)25-17-19(26(3)4)23-13-24-20(17)27-18/h5-9,13,25H,10-12H2,1-4H3
InChIKey
MMJOGKPFBASVKD-UHFFFAOYSA-N
Compound name
9-benzylimino-N,N,7,7-tetramethyl-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

379.18307 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19035 188.6
[M+Na]+ 402.17229 195.5
[M-H]- 378.17579 193.0
[M+NH4]+ 397.21689 200.9
[M+K]+ 418.14623 188.9
[M+H-H2O]+ 362.18033 177.7
[M+HCOO]- 424.18127 199.4
[M+CH3COO]- 438.19692 196.7
[M+Na-2H]- 400.15774 193.3
[M]+ 379.18252 188.1
[M]- 379.18362 188.1
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.