CID 335168

Nsc343550

Structural Information

Molecular Formula
C11H9BrN4S
SMILES
CC1=C(C=CC(=C1)N2C(=NN=N2)SCC#C)Br
InChI
InChI=1S/C11H9BrN4S/c1-3-6-17-11-13-14-15-16(11)9-4-5-10(12)8(2)7-9/h1,4-5,7H,6H2,2H3
InChIKey
MZYMILHVEGGJOR-UHFFFAOYSA-N
Compound name
1-(4-bromo-3-methylphenyl)-5-prop-2-ynylsulfanyltetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

307.97314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.98042 145.7
[M+Na]+ 330.96236 161.9
[M-H]- 306.96586 147.6
[M+NH4]+ 326.00696 160.2
[M+K]+ 346.93630 149.2
[M+H-H2O]+ 290.97040 137.7
[M+HCOO]- 352.97134 157.1
[M+CH3COO]- 366.98699 158.1
[M+Na-2H]- 328.94781 148.5
[M]+ 307.97259 160.3
[M]- 307.97369 160.3
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.