CID 753622

G 1697

Structural Information

Molecular Formula
C16H13N5S2
SMILES
C1CCC2=C(C1)C3=C(N=CN=C3S2)NC4=CC=CC5=NSN=C54
InChI
InChI=1S/C16H13N5S2/c1-2-7-12-9(4-1)13-15(17-8-18-16(13)22-12)19-10-5-3-6-11-14(10)21-23-20-11/h3,5-6,8H,1-2,4,7H2,(H,17,18,19)
InChIKey
VDDSJNZVWWFJET-UHFFFAOYSA-N
Compound name
N-(2,1,3-benzothiadiazol-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

339.06125 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.06853 166.9
[M+Na]+ 362.05047 181.0
[M-H]- 338.05397 172.7
[M+NH4]+ 357.09507 183.4
[M+K]+ 378.02441 173.8
[M+H-H2O]+ 322.05851 161.0
[M+HCOO]- 384.05945 178.6
[M+CH3COO]- 398.07510 178.8
[M+Na-2H]- 360.03592 171.8
[M]+ 339.06070 172.3
[M]- 339.06180 172.3
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