CID 497171

4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]benzoic acid

Structural Information

Molecular Formula
C11H7IN4O2
SMILES
C1=CC(=CC=C1C2=NN(N=N2)CC#CI)C(=O)O
InChI
InChI=1S/C11H7IN4O2/c12-6-1-7-16-14-10(13-15-16)8-2-4-9(5-3-8)11(17)18/h2-5H,7H2,(H,17,18)
InChIKey
VXUWUACDOQPVMX-UHFFFAOYSA-N
Compound name
4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

353.96136 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.96864 153.9
[M+Na]+ 376.95058 157.6
[M-H]- 352.95408 145.4
[M+NH4]+ 371.99518 160.3
[M+K]+ 392.92452 157.8
[M+H-H2O]+ 336.95862 135.0
[M+HCOO]- 398.95956 162.4
[M+CH3COO]- 412.97521 202.9
[M+Na-2H]- 374.93603 146.0
[M]+ 353.96081 146.2
[M]- 353.96191 146.2
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