CID 104093357

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

Structural Information

Molecular Formula
C8H13N3O3
SMILES
COC(=O)CN1C=C(N=N1)CCCO
InChI
InChI=1S/C8H13N3O3/c1-14-8(13)6-11-5-7(9-10-11)3-2-4-12/h5,12H,2-4,6H2,1H3
InChIKey
BEOSCXPTTPPFQX-UHFFFAOYSA-N
Compound name
methyl 2-[4-(3-hydroxypropyl)triazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.09569 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10297 142.9
[M+Na]+ 222.08491 151.0
[M-H]- 198.08841 141.2
[M+NH4]+ 217.12951 159.3
[M+K]+ 238.05885 149.9
[M+H-H2O]+ 182.09295 135.0
[M+HCOO]- 244.09389 162.9
[M+CH3COO]- 258.10954 180.5
[M+Na-2H]- 220.07036 146.7
[M]+ 199.09514 146.0
[M]- 199.09624 146.0
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.