CID 418345

Nsc100140

Structural Information

Molecular Formula
C4H4N4S
SMILES
CC1=NN2C=NN=C2S1
InChI
InChI=1S/C4H4N4S/c1-3-7-8-2-5-6-4(8)9-3/h2H,1H3
InChIKey
BCCIKPWVOWPMOH-UHFFFAOYSA-N
Compound name
6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

140.01567 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.02295 122.6
[M+Na]+ 163.00489 136.8
[M-H]- 139.00839 123.9
[M+NH4]+ 158.04949 145.0
[M+K]+ 178.97883 135.2
[M+H-H2O]+ 123.01293 116.2
[M+HCOO]- 185.01387 141.8
[M+CH3COO]- 199.02952 138.0
[M+Na-2H]- 160.99034 127.4
[M]+ 140.01512 127.8
[M]- 140.01622 127.8
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

patents stripe