CID 3061978

80087-46-3

Structural Information

Molecular Formula
C10H12N4OS2
SMILES
CN1C(=NN=N1)SCCCC(=O)C2=CC=CS2
InChI
InChI=1S/C10H12N4OS2/c1-14-10(11-12-13-14)17-7-2-4-8(15)9-5-3-6-16-9/h3,5-6H,2,4,7H2,1H3
InChIKey
OMWWJHVYRYUDQO-UHFFFAOYSA-N
Compound name
4-(1-methyltetrazol-5-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

268.04526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05254 155.3
[M+Na]+ 291.03448 167.4
[M-H]- 267.03798 158.6
[M+NH4]+ 286.07908 171.6
[M+K]+ 307.00842 163.3
[M+H-H2O]+ 251.04252 148.3
[M+HCOO]- 313.04346 168.4
[M+CH3COO]- 327.05911 167.7
[M+Na-2H]- 289.01993 153.3
[M]+ 268.04471 162.2
[M]- 268.04581 162.2
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