CID 89816593

1454849-96-7

Structural Information

Molecular Formula
C13H21N3O4
SMILES
CC(C)(C)OC(=O)N(C)CC1=NN(C(=C1)C(=O)OC)C
InChI
InChI=1S/C13H21N3O4/c1-13(2,3)20-12(18)15(4)8-9-7-10(11(17)19-6)16(5)14-9/h7H,8H2,1-6H3
InChIKey
XJCUZEUDFFTVPI-UHFFFAOYSA-N
Compound name
methyl 2-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

283.1532 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16048 165.4
[M+Na]+ 306.14242 172.6
[M-H]- 282.14592 168.4
[M+NH4]+ 301.18702 181.3
[M+K]+ 322.11636 173.6
[M+H-H2O]+ 266.15046 158.3
[M+HCOO]- 328.15140 186.2
[M+CH3COO]- 342.16705 205.2
[M+Na-2H]- 304.12787 166.5
[M]+ 283.15265 172.1
[M]- 283.15375 172.1
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