CID 473922

178979-03-8

Structural Information

Molecular Formula
C14H17N3O3S
SMILES
CC(C)C1=C(N(C(=N1)CO)C)SC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O3S/c1-9(2)13-14(16(3)12(8-18)15-13)21-11-6-4-5-10(7-11)17(19)20/h4-7,9,18H,8H2,1-3H3
InChIKey
VTHJXLCUDZONMG-UHFFFAOYSA-N
Compound name
[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

307.09906 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10634 168.8
[M+Na]+ 330.08828 176.3
[M-H]- 306.09178 172.7
[M+NH4]+ 325.13288 182.2
[M+K]+ 346.06222 167.9
[M+H-H2O]+ 290.09632 165.6
[M+HCOO]- 352.09726 184.9
[M+CH3COO]- 366.11291 197.1
[M+Na-2H]- 328.07373 169.3
[M]+ 307.09851 170.4
[M]- 307.09961 170.4
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