CID 11817426

Akos002678187

Structural Information

Molecular Formula
C11H11N5S
SMILES
CC1=CC=C(C=C1)C2=NN=C3N2N=C(S3)CN
InChI
InChI=1S/C11H11N5S/c1-7-2-4-8(5-3-7)10-13-14-11-16(10)15-9(6-12)17-11/h2-5H,6,12H2,1H3
InChIKey
LUEIVKWAMMHZPV-UHFFFAOYSA-N
Compound name
[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.07352 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.08080 151.6
[M+Na]+ 268.06274 165.0
[M-H]- 244.06624 155.9
[M+NH4]+ 263.10734 169.4
[M+K]+ 284.03668 159.9
[M+H-H2O]+ 228.07078 144.0
[M+HCOO]- 290.07172 170.5
[M+CH3COO]- 304.08737 165.0
[M+Na-2H]- 266.04819 153.8
[M]+ 245.07297 156.0
[M]- 245.07407 156.0
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.