CID 138008207

2243512-02-7

Structural Information

Molecular Formula
C12H20IN3O2
SMILES
CC1=C(C(=NN1CCNC(=O)OC(C)(C)C)C)I
InChI
InChI=1S/C12H20IN3O2/c1-8-10(13)9(2)16(15-8)7-6-14-11(17)18-12(3,4)5/h6-7H2,1-5H3,(H,14,17)
InChIKey
APDGQKTXJAFKDN-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.06003 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06731 171.7
[M+Na]+ 388.04925 172.8
[M-H]- 364.05275 166.6
[M+NH4]+ 383.09385 183.6
[M+K]+ 404.02319 177.0
[M+H-H2O]+ 348.05729 161.3
[M+HCOO]- 410.05823 187.2
[M+CH3COO]- 424.07388 206.8
[M+Na-2H]- 386.03470 161.5
[M]+ 365.05948 172.9
[M]- 365.06058 172.9
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.