CID 121597562

2225136-70-7

Structural Information

Molecular Formula
C7H10ClN3O
SMILES
C1COCCN2C1=NN=C2CCl
InChI
InChI=1S/C7H10ClN3O/c8-5-7-10-9-6-1-3-12-4-2-11(6)7/h1-5H2
InChIKey
LDSIOEWUNRVSTI-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.05124 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05852 132.7
[M+Na]+ 210.04046 141.3
[M-H]- 186.04396 134.4
[M+NH4]+ 205.08506 149.6
[M+K]+ 226.01440 142.4
[M+H-H2O]+ 170.04850 123.6
[M+HCOO]- 232.04944 146.0
[M+CH3COO]- 246.06509 145.0
[M+Na-2H]- 208.02591 139.4
[M]+ 187.05069 130.8
[M]- 187.05179 130.8
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.