CID 3043046

6h-1,2,4,5-tetrazepin-6-one, 3-amino-2,5-dihydro-, dihydrochloride

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]+ 128.05669 122.8
[M+Na]+ 150.03863 129.9
[M-H]- 126.04213 119.9
[M+NH4]+ 145.08323 136.5
[M+K]+ 166.01257 131.8
[M+H-H2O]+ 110.04667 113.1
[M+HCOO]- 172.04761 139.8
[M+CH3COO]- 186.06326 169.1
[M+Na-2H]- 148.02408 130.3
[M]+ 127.04886 114.1
[M]- 127.04996 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.