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 1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-5-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]+ 284.160476 165.4
[M+Na]+ 306.142418 172.6
[M-H]- 282.145924 168.4
[M+NH4]+ 301.187023 181.3
[M+K]+ 322.116358 173.6
[M+H-H2O]+ 266.150460 158.3
[M+HCOO]- 328.151401 186.2
[M+CH3COO]- 342.167051 205.2
[M+Na-2H]- 304.127866 166.5
[M]+ 283.15265142 172.1
[M]- 283.15374858 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