CID 89881183

Metyltetraprole

Structural Information

Molecular Formula
C19H17ClN6O2
SMILES
CC1=C(C(=CC=C1)N2C(=O)N(N=N2)C)COC3=NN(C=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H17ClN6O2/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
InChIKey
XUQQRGKFXLAPNV-UHFFFAOYSA-N
Compound name
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2496
Patents

396.11014 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.117416 191.5
[M+Na]+ 419.099358 204.7
[M-H]- 395.102864 198.6
[M+NH4]+ 414.143963 198.8
[M+K]+ 435.073298 196.7
[M+H-H2O]+ 379.107400 178.5
[M+HCOO]- 441.108341 206.6
[M+CH3COO]- 455.123991 201.6
[M+Na-2H]- 417.084806 190.8
[M]+ 396.10959142 198.9
[M]- 396.11068858 198.9
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

patents stripe