CID 62736062

5-(chloromethyl)-1-[(thiophen-2-yl)methyl]-1h-1,2,3,4-tetrazole

Structural Information

Molecular Formula
C7H7ClN4S
SMILES
C1=CSC(=C1)CN2C(=NN=N2)CCl
InChI
InChI=1S/C7H7ClN4S/c8-4-7-9-10-11-12(7)5-6-2-1-3-13-6/h1-3H,4-5H2
InChIKey
SWXHRLZTLGGYPT-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1-(thiophen-2-ylmethyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.008 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.015276 140.5
[M+Na]+ 236.997218 153.6
[M-H]- 213.000724 143.5
[M+NH4]+ 232.041823 159.2
[M+K]+ 252.971158 149.6
[M+H-H2O]+ 197.005260 132.5
[M+HCOO]- 259.006201 155.3
[M+CH3COO]- 273.021851 154.3
[M+Na-2H]- 234.982666 142.4
[M]+ 214.00745142 146.5
[M]- 214.00854858 146.5
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.