CID 172873713

Mdmb-5-methyl inaca

Structural Information

Molecular Formula
C16H21N3O3
SMILES
CC1=CC2=C(C=C1)NN=C2C(=O)NC(C(=O)OC)C(C)(C)C
InChI
InChI=1S/C16H21N3O3/c1-9-6-7-11-10(8-9)12(19-18-11)14(20)17-13(15(21)22-5)16(2,3)4/h6-8,13H,1-5H3,(H,17,20)(H,18,19)
InChIKey
OBEPVZFBSIMMHX-UHFFFAOYSA-N
Compound name
methyl 3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

303.1583 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 172.9
[M+Na]+ 326.14752 180.1
[M-H]- 302.15102 174.1
[M+NH4]+ 321.19212 187.5
[M+K]+ 342.12146 177.3
[M+H-H2O]+ 286.15556 165.9
[M+HCOO]- 348.15650 190.5
[M+CH3COO]- 362.17215 205.1
[M+Na-2H]- 324.13297 175.3
[M]+ 303.15775 175.8
[M]- 303.15885 175.8
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

No patent data available for this compound.