CID 2815941

3,9-dimethyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine

Structural Information

Molecular Formula
C13H14N4S
SMILES
CC1CCC2=C(C1)SC3=C2C4=NN=C(N4C=N3)C
InChI
InChI=1S/C13H14N4S/c1-7-3-4-9-10(5-7)18-13-11(9)12-16-15-8(2)17(12)6-14-13/h6-7H,3-5H2,1-2H3
InChIKey
PJJIBDCCVASVHS-UHFFFAOYSA-N
Compound name
5,13-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

258.0939 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.101176 157.0
[M+Na]+ 281.083118 171.6
[M-H]- 257.086624 160.2
[M+NH4]+ 276.127723 177.2
[M+K]+ 297.057058 166.2
[M+H-H2O]+ 241.091160 150.4
[M+HCOO]- 303.092101 171.6
[M+CH3COO]- 317.107751 170.2
[M+Na-2H]- 279.068566 159.8
[M]+ 258.09335142 163.0
[M]- 258.09444858 163.0
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

No patent data available for this compound.