CID 45490100

1203393-38-7

Structural Information

Molecular Formula
C12H11F2N3O3
SMILES
C1=CC=C(C(=C1)CN2C=C(N=N2)CC(=O)O)OC(F)F
InChI
InChI=1S/C12H11F2N3O3/c13-12(14)20-10-4-2-1-3-8(10)6-17-7-9(15-16-17)5-11(18)19/h1-4,7,12H,5-6H2,(H,18,19)
InChIKey
ZOQLNCHYUJXQDH-UHFFFAOYSA-N
Compound name
2-[1-[[2-(difluoromethoxy)phenyl]methyl]triazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.07684 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08412 158.3
[M+Na]+ 306.06606 166.5
[M-H]- 282.06956 157.5
[M+NH4]+ 301.11066 170.8
[M+K]+ 322.04000 163.1
[M+H-H2O]+ 266.07410 147.5
[M+HCOO]- 328.07504 175.3
[M+CH3COO]- 342.09069 196.2
[M+Na-2H]- 304.05151 159.6
[M]+ 283.07629 158.1
[M]- 283.07739 158.1
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.