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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	394.206006	192.8
[M+Na]+	416.187948	199.6
[M-H]-	392.191454	197.0
[M+NH4]+	411.232553	204.3
[M+K]+	432.161888	193.5
[M+H-H2O]+	376.195990	182.1
[M+HCOO]-	438.196931	202.9
[M+CH3COO]-	452.212581	200.7
[M+Na-2H]-	414.173396	196.3
[M]+	393.19818142	193.4
[M]-	393.19927858	193.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.