CID 497170

Chembl153368

Structural Information

Molecular Formula
C12H12IN5
SMILES
CN(C)C1=CC=C(C=C1)C2=NN(N=N2)CC#CI
InChI
InChI=1S/C12H12IN5/c1-17(2)11-6-4-10(5-7-11)12-14-16-18(15-12)9-3-8-13/h4-7H,9H2,1-2H3
InChIKey
MERJIYYXRLCVAJ-UHFFFAOYSA-N
Compound name
4-[2-(3-iodoprop-2-ynyl)tetrazol-5-yl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

353.01373 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02101 153.9
[M+Na]+ 376.00295 157.1
[M-H]- 352.00645 147.3
[M+NH4]+ 371.04755 161.4
[M+K]+ 391.97689 158.1
[M+H-H2O]+ 336.01099 134.1
[M+HCOO]- 398.01193 165.0
[M+CH3COO]- 412.02758 159.7
[M+Na-2H]- 373.98840 146.9
[M]+ 353.01318 147.4
[M]- 353.01428 147.4
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