CID 3087673

Brn 5592344

Structural Information

Molecular Formula
C15H12IN3O2
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=O)OCC3=C(NN=C3)I
InChI
InChI=1S/C15H12IN3O2/c16-14-11(8-17-19-14)9-21-15(20)18-13-7-3-5-10-4-1-2-6-12(10)13/h1-8H,9H2,(H,17,19)(H,18,20)
InChIKey
OJRULLPXRQYZAZ-UHFFFAOYSA-N
Compound name
(5-iodo-1H-pyrazol-4-yl)methyl N-naphthalen-1-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.9974 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00468 170.1
[M+Na]+ 415.98662 171.5
[M-H]- 391.99012 167.0
[M+NH4]+ 411.03122 180.0
[M+K]+ 431.96056 172.2
[M+H-H2O]+ 375.99466 157.7
[M+HCOO]- 437.99560 187.2
[M+CH3COO]- 452.01125 177.0
[M+Na-2H]- 413.97207 164.5
[M]+ 392.99685 168.3
[M]- 392.99795 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.