CID 33466

26281-34-5

Structural Information

Molecular Formula
C7H13N3O2
SMILES
COC(=O)C1CCCN=C(N1)N
InChI
InChI=1S/C7H13N3O2/c1-12-6(11)5-3-2-4-9-7(8)10-5/h5H,2-4H2,1H3,(H3,8,9,10)
InChIKey
AQLXUCVFVMSEPD-UHFFFAOYSA-N
Compound name
methyl 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

171.10077 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.10805 133.0
[M+Na]+ 194.08999 137.2
[M-H]- 170.09349 133.2
[M+NH4]+ 189.13459 148.2
[M+K]+ 210.06393 140.8
[M+H-H2O]+ 154.09803 125.1
[M+HCOO]- 216.09897 150.7
[M+CH3COO]- 230.11462 179.6
[M+Na-2H]- 192.07544 137.0
[M]+ 171.10022 125.7
[M]- 171.10132 125.7
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.