CID 497159

2-(1'-iodopropyn-3'-yl)-5-(p-methoxyphenyl)tetrazole

Structural Information

Molecular Formula
C11H9IN4O
SMILES
COC1=CC=C(C=C1)C2=NN(N=N2)CC#CI
InChI
InChI=1S/C11H9IN4O/c1-17-10-5-3-9(4-6-10)11-13-15-16(14-11)8-2-7-12/h3-6H,8H2,1H3
InChIKey
XAPJGEFYCBBFND-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)-5-(4-methoxyphenyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

339.98212 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe