CID 11661344

Chembl381606

Structural Information

Molecular Formula
C19H19F2N5O3
SMILES
CN(CC1=CC=CC=C1[N+](=O)[O-])CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C19H19F2N5O3/c1-24(9-14-4-2-3-5-18(14)26(28)29)10-19(27,11-25-13-22-12-23-25)16-7-6-15(20)8-17(16)21/h2-8,12-13,27H,9-11H2,1H3
InChIKey
BCMZWIONUYIXEX-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.1456 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15288 189.1
[M+Na]+ 426.13482 194.1
[M-H]- 402.13832 193.0
[M+NH4]+ 421.17942 195.8
[M+K]+ 442.10876 185.1
[M+H-H2O]+ 386.14286 180.8
[M+HCOO]- 448.14380 207.3
[M+CH3COO]- 462.15945 218.9
[M+Na-2H]- 424.12027 194.6
[M]+ 403.14505 186.5
[M]- 403.14615 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.