CID 5742100

43029-39-6

Structural Information

Molecular Formula
C12H10N4S
SMILES
CC1=NN=C2N1N=C(S2)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C12H10N4S/c1-9-13-14-12-16(9)15-11(17-12)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKey
JKPVTJJPEOVAHM-BQYQJAHWSA-N
Compound name
3-methyl-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.06262 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06990 152.4
[M+Na]+ 265.05184 165.9
[M-H]- 241.05534 156.7
[M+NH4]+ 260.09644 170.6
[M+K]+ 281.02578 160.6
[M+H-H2O]+ 225.05988 144.6
[M+HCOO]- 287.06082 170.8
[M+CH3COO]- 301.07647 165.8
[M+Na-2H]- 263.03729 154.7
[M]+ 242.06207 157.5
[M]- 242.06317 157.5
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.