CID 56972293

1065204-79-6

Structural Information

Molecular Formula
C9H15N3O2
SMILES
CC1=NN(C(=C1)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C9H15N3O2/c1-6-5-7(10)12(11-6)8(13)14-9(2,3)4/h5H,10H2,1-4H3
InChIKey
XMDRIBPTIGVLOD-UHFFFAOYSA-N
Compound name
tert-butyl 5-amino-3-methylpyrazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

197.11642 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.123696 144.9
[M+Na]+ 220.105638 153.8
[M-H]- 196.109144 146.3
[M+NH4]+ 215.150243 163.6
[M+K]+ 236.079578 152.9
[M+H-H2O]+ 180.113680 138.5
[M+HCOO]- 242.114621 166.1
[M+CH3COO]- 256.130271 185.6
[M+Na-2H]- 218.091086 148.3
[M]+ 197.11587142 146.3
[M]- 197.11696858 146.3
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