CID 213374

26281-64-1

Structural Information

Molecular Formula
C9H17N3O2
SMILES
CC(C)OC(=O)C1CCCN=C(N1)N
InChI
InChI=1S/C9H17N3O2/c1-6(2)14-8(13)7-4-3-5-11-9(10)12-7/h6-7H,3-5H2,1-2H3,(H3,10,11,12)
InChIKey
SIHSKNKTAVZDPO-UHFFFAOYSA-N
Compound name
propan-2-yl 2-amino-4,5,6,7-tetrahydro-1H-1,3-diazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.13208 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.13936 141.2
[M+Na]+ 222.12130 144.5
[M-H]- 198.12480 141.2
[M+NH4]+ 217.16590 155.3
[M+K]+ 238.09524 148.1
[M+H-H2O]+ 182.12934 133.1
[M+HCOO]- 244.13028 157.4
[M+CH3COO]- 258.14593 186.1
[M+Na-2H]- 220.10675 143.2
[M]+ 199.13153 134.0
[M]- 199.13263 134.0
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.