CID 54872748

2-amino-n,3-dimethyl-n-{5h,6h,7h-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide

Structural Information

Molecular Formula
C12H21N5O
SMILES
CC(C)C(C(=O)N(C)CC1=NN=C2N1CCC2)N
InChI
InChI=1S/C12H21N5O/c1-8(2)11(13)12(18)16(3)7-10-15-14-9-5-4-6-17(9)10/h8,11H,4-7,13H2,1-3H3
InChIKey
JBWPHGXNSYDZKO-UHFFFAOYSA-N
Compound name
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.1746 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.18188 161.3
[M+Na]+ 274.16382 166.2
[M-H]- 250.16732 162.9
[M+NH4]+ 269.20842 178.6
[M+K]+ 290.13776 166.0
[M+H-H2O]+ 234.17186 152.6
[M+HCOO]- 296.17280 180.3
[M+CH3COO]- 310.18845 203.4
[M+Na-2H]- 272.14927 160.1
[M]+ 251.17405 160.8
[M]- 251.17515 160.8
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.