CID 473929

178979-10-7

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CC(C)C1=C(N(C(=N1)CO)CC2=CC=CC=C2)SC3=CC=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O3S/c1-14(2)19-20(27-17-10-6-9-16(11-17)23(25)26)22(18(13-24)21-19)12-15-7-4-3-5-8-15/h3-11,14,24H,12-13H2,1-2H3
InChIKey
BTLOXEVXHFVMHT-UHFFFAOYSA-N
Compound name
[1-benzyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

383.13037 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 190.0
[M+Na]+ 406.11959 195.8
[M-H]- 382.12309 196.5
[M+NH4]+ 401.16419 199.6
[M+K]+ 422.09353 185.6
[M+H-H2O]+ 366.12763 185.0
[M+HCOO]- 428.12857 205.5
[M+CH3COO]- 442.14422 210.9
[M+Na-2H]- 404.10504 190.0
[M]+ 383.12982 191.1
[M]- 383.13092 191.1
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.