CID 473932

178979-13-0

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CCCN1C(=NC(=C1SC2=CC=CC(=C2)[N+](=O)[O-])C(C)C)CO
InChI
InChI=1S/C16H21N3O3S/c1-4-8-18-14(10-20)17-15(11(2)3)16(18)23-13-7-5-6-12(9-13)19(21)22/h5-7,9,11,20H,4,8,10H2,1-3H3
InChIKey
BCMOBQYHCSOSAC-UHFFFAOYSA-N
Compound name
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-propylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

335.13037 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 177.9
[M+Na]+ 358.11959 184.5
[M-H]- 334.12309 181.4
[M+NH4]+ 353.16419 190.1
[M+K]+ 374.09353 175.6
[M+H-H2O]+ 318.12763 174.3
[M+HCOO]- 380.12857 193.3
[M+CH3COO]- 394.14422 203.0
[M+Na-2H]- 356.10504 177.4
[M]+ 335.12982 180.2
[M]- 335.13092 180.2
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

patents stripe