CID 497160

1-(3-iodoprop-2-ynyl)-5-(4-methoxyphenyl)tetrazole

Structural Information

Molecular Formula
C11H9IN4O
SMILES
COC1=CC=C(C=C1)C2=NN=NN2CC#CI
InChI
InChI=1S/C11H9IN4O/c1-17-10-5-3-9(4-6-10)11-13-14-15-16(11)8-2-7-12/h3-6H,8H2,1H3
InChIKey
AMLOSMNNWKQIKU-UHFFFAOYSA-N
Compound name
1-(3-iodoprop-2-ynyl)-5-(4-methoxyphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.98212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.98940 147.8
[M+Na]+ 362.97134 152.1
[M-H]- 338.97484 140.1
[M+NH4]+ 358.01594 155.5
[M+K]+ 378.94528 152.5
[M+H-H2O]+ 322.97938 128.6
[M+HCOO]- 384.98032 158.1
[M+CH3COO]- 398.99597 153.9
[M+Na-2H]- 360.95679 141.5
[M]+ 339.98157 141.7
[M]- 339.98267 141.7
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.