CID 497163

Chembl151407

Structural Information

Molecular Formula
C11H6F3IN4
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NN(N=N2)CC#CI
InChI
InChI=1S/C11H6F3IN4/c12-11(13,14)9-4-1-3-8(7-9)10-16-18-19(17-10)6-2-5-15/h1,3-4,7H,6H2
InChIKey
JUGJZHRXMDQVAC-UHFFFAOYSA-N
Compound name
2-(3-iodoprop-2-ynyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

377.95892 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96620 149.5
[M+Na]+ 400.94814 154.0
[M-H]- 376.95164 138.6
[M+NH4]+ 395.99274 155.8
[M+K]+ 416.92208 153.6
[M+H-H2O]+ 360.95618 128.6
[M+HCOO]- 422.95712 155.8
[M+CH3COO]- 436.97277 208.2
[M+Na-2H]- 398.93359 142.6
[M]+ 377.95837 138.9
[M]- 377.95947 138.9
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