CID 6480799

[4-[(2z)-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-2-phenylimino-thiazol-4-yl]phenyl]methanol

Structural Information

Molecular Formula
C22H21N5O3S
SMILES
CC1=NC=C(N1CCN2C(=CSC2=NC3=CC=CC=C3)C4=CC=C(C=C4)CO)[N+](=O)[O-]
InChI
InChI=1S/C22H21N5O3S/c1-16-23-13-21(27(29)30)25(16)11-12-26-20(18-9-7-17(14-28)8-10-18)15-31-22(26)24-19-5-3-2-4-6-19/h2-10,13,15,28H,11-12,14H2,1H3
InChIKey
BHZPGGLJMCBHHR-UHFFFAOYSA-N
Compound name
[4-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2-phenylimino-1,3-thiazol-4-yl]phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.1365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14378 202.0
[M+Na]+ 458.12572 209.8
[M-H]- 434.12922 213.1
[M+NH4]+ 453.17032 210.4
[M+K]+ 474.09966 198.6
[M+H-H2O]+ 418.13376 195.9
[M+HCOO]- 480.13470 222.6
[M+CH3COO]- 494.15035 221.7
[M+Na-2H]- 456.11117 203.5
[M]+ 435.13595 205.1
[M]- 435.13705 205.1
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.