CID 132353787

2137539-84-3

Structural Information

Molecular Formula
C11H19N5O2
SMILES
CN1C(=NN(C1=O)C)CN2CCCCC(C2=O)N
InChI
InChI=1S/C11H19N5O2/c1-14-9(13-15(2)11(14)18)7-16-6-4-3-5-8(12)10(16)17/h8H,3-7,12H2,1-2H3
InChIKey
DQKVVMBMRWYRSG-UHFFFAOYSA-N
Compound name
3-amino-1-[(1,4-dimethyl-5-oxo-1,2,4-triazol-3-yl)methyl]azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.15387 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.16115 157.6
[M+Na]+ 276.14309 165.2
[M-H]- 252.14659 160.6
[M+NH4]+ 271.18769 170.2
[M+K]+ 292.11703 166.2
[M+H-H2O]+ 236.15113 146.4
[M+HCOO]- 298.15207 174.7
[M+CH3COO]- 312.16772 198.8
[M+Na-2H]- 274.12854 157.1
[M]+ 253.15332 152.9
[M]- 253.15442 152.9
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.