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]+ 188.058516 132.7
[M+Na]+ 210.040458 141.3
[M-H]- 186.043964 134.4
[M+NH4]+ 205.085063 149.6
[M+K]+ 226.014398 142.4
[M+H-H2O]+ 170.048500 123.6
[M+HCOO]- 232.049441 146.0
[M+CH3COO]- 246.065091 145.0
[M+Na-2H]- 208.025906 139.4
[M]+ 187.05069142 130.8
[M]- 187.05178858 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.