CID 121597575

2241141-68-2

Structural Information

Molecular Formula
C7H12N4O
SMILES
C1COCCN2C1=NN=C2CN
InChI
InChI=1S/C7H12N4O/c8-5-7-10-9-6-1-3-12-4-2-11(6)7/h1-5,8H2
InChIKey
QTGVOUYXCJAQDA-UHFFFAOYSA-N
Compound name
5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.1011 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.10838 131.7
[M+Na]+ 191.09032 138.2
[M-H]- 167.09382 133.5
[M+NH4]+ 186.13492 147.9
[M+K]+ 207.06426 140.7
[M+H-H2O]+ 151.09836 122.4
[M+HCOO]- 213.09930 149.8
[M+CH3COO]- 227.11495 143.5
[M+Na-2H]- 189.07577 138.3
[M]+ 168.10055 126.8
[M]- 168.10165 126.8
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.