CID 473930

178979-11-8

Structural Information

Molecular Formula
C16H19N3O3S
SMILES
CC(C)C1=C(N(C(=N1)CO)CC=C)SC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H19N3O3S/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/h4-7,9,11,20H,1,8,10H2,2-3H3
InChIKey
WHPNNXLXPVDFPW-UHFFFAOYSA-N
Compound name
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-prop-2-enylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

333.11472 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12200 177.4
[M+Na]+ 356.10394 184.3
[M-H]- 332.10744 180.9
[M+NH4]+ 351.14854 189.6
[M+K]+ 372.07788 174.7
[M+H-H2O]+ 316.11198 173.9
[M+HCOO]- 378.11292 193.0
[M+CH3COO]- 392.12857 202.1
[M+Na-2H]- 354.08939 176.8
[M]+ 333.11417 178.9
[M]- 333.11527 178.9
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