CID 39423

Ia 3 methanesulfonate

Structural Information

Molecular Formula
C20H22ClN3S
SMILES
CCN(CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=N1)C=CC(=C4)Cl
InChI
InChI=1S/C20H22ClN3S/c1-4-23(5-2)10-11-24-16-9-6-13(3)20-18(16)19(22-24)15-8-7-14(21)12-17(15)25-20/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey
NGZVEPBBEAOJNA-UHFFFAOYSA-N
Compound name
2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

15
Patents

371.12228 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12956 186.8
[M+Na]+ 394.11150 203.1
[M+NH4]+ 389.15610 197.4
[M+K]+ 410.08544 192.2
[M-H]- 370.11500 191.4
[M+Na-2H]- 392.09695 191.9
[M]+ 371.12173 191.5
[M]- 371.12283 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe