CID 85670735

5-(chloromethyl)-3-cyclopropyl-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C7H10ClN3
SMILES
CN1C(=NC(=N1)C2CC2)CCl
InChI
InChI=1S/C7H10ClN3/c1-11-6(4-8)9-7(10-11)5-2-3-5/h5H,2-4H2,1H3
InChIKey
JOFJJYCGHCTPKT-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-cyclopropyl-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.05632 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.06360 140.8
[M+Na]+ 194.04554 153.0
[M-H]- 170.04904 144.1
[M+NH4]+ 189.09014 155.1
[M+K]+ 210.01948 148.0
[M+H-H2O]+ 154.05358 132.5
[M+HCOO]- 216.05452 158.3
[M+CH3COO]- 230.07017 153.6
[M+Na-2H]- 192.03099 144.9
[M]+ 171.05577 144.9
[M]- 171.05687 144.9
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

patents stripe