CID 117810337

1454848-70-4

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1)C#N)C
InChI
InChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)15(4)8-9-6-10(7-13)16(5)14-9/h6H,8H2,1-5H3
InChIKey
BWCWVEOBDHHDIO-UHFFFAOYSA-N
Compound name
tert-butyl N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

250.14297 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.150246 158.2
[M+Na]+ 273.132188 166.7
[M-H]- 249.135694 159.9
[M+NH4]+ 268.176793 173.2
[M+K]+ 289.106128 166.6
[M+H-H2O]+ 233.140230 143.6
[M+HCOO]- 295.141171 175.6
[M+CH3COO]- 309.156821 210.3
[M+Na-2H]- 271.117636 160.0
[M]+ 250.14242142 156.8
[M]- 250.14351858 156.8
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

patents stripe