CID 3043046

3-amino-1,4-dihydro-1,2,4,5-tetrazepin-7-one

Structural Information

Molecular Formula
C3H5N5O
SMILES
C1=NNC(=NNC1=O)N
InChI
InChI=1S/C3H5N5O/c4-3-7-5-1-2(9)6-8-3/h1H,(H,6,9)(H3,4,7,8)
InChIKey
YBQHBXFHMFLJDG-UHFFFAOYSA-N
Compound name
3-amino-1,4-dihydro-1,2,4,5-tetrazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.04941 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.056686 122.8
[M+Na]+ 150.038628 129.9
[M-H]- 126.042134 119.9
[M+NH4]+ 145.083233 136.5
[M+K]+ 166.012568 131.8
[M+H-H2O]+ 110.046670 113.1
[M+HCOO]- 172.047611 139.8
[M+CH3COO]- 186.063261 169.1
[M+Na-2H]- 148.024076 130.3
[M]+ 127.04886142 114.1
[M]- 127.04995858 114.1
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.