CID 95721058

Methyl 2-[4-(chloromethyl)-1h-1,2,3-triazol-1-yl]acetate

Structural Information

Molecular Formula
C6H8ClN3O2
SMILES
COC(=O)CN1C=C(N=N1)CCl
InChI
InChI=1S/C6H8ClN3O2/c1-12-6(11)4-10-3-5(2-7)8-9-10/h3H,2,4H2,1H3
InChIKey
ZVFKLLJKTFIJIQ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(chloromethyl)triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.0305 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.03778 135.7
[M+Na]+ 212.01972 145.8
[M-H]- 188.02322 135.4
[M+NH4]+ 207.06432 154.0
[M+K]+ 227.99366 143.7
[M+H-H2O]+ 172.02776 128.3
[M+HCOO]- 234.02870 152.9
[M+CH3COO]- 248.04435 178.9
[M+Na-2H]- 210.00517 140.5
[M]+ 189.02995 140.1
[M]- 189.03105 140.1
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.