CID 497166

Chembl153272

Structural Information

Molecular Formula
C10H7IN4O
SMILES
C1=CC(=CC=C1C2=NN(N=N2)CC#CI)O
InChI
InChI=1S/C10H7IN4O/c11-6-1-7-15-13-10(12-14-15)8-2-4-9(16)5-3-8/h2-5,16H,7H2
InChIKey
DJDLKVXWRVBMMM-UHFFFAOYSA-N
Compound name
4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

325.96646 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.97374 146.1
[M+Na]+ 348.95568 150.4
[M-H]- 324.95918 137.6
[M+NH4]+ 344.00028 153.7
[M+K]+ 364.92962 150.4
[M+H-H2O]+ 308.96372 127.4
[M+HCOO]- 370.96466 155.5
[M+CH3COO]- 384.98031 152.0
[M+Na-2H]- 346.94113 139.8
[M]+ 325.96591 138.2
[M]- 325.96701 138.2
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