CID 3074651

Acetamide, n-(4-(((4,5-dihydro-1h-imidazol-2-yl)thio)acetyl)-2-nitrophenyl)-, monohydrochloride

Structural Information

Molecular Formula
C13H14N4O4S
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O4S/c1-8(18)16-10-3-2-9(6-11(10)17(20)21)12(19)7-22-13-14-4-5-15-13/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,18)
InChIKey
HDEOSJUWIPRZEI-UHFFFAOYSA-N
Compound name
N-[4-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetyl]-2-nitrophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.07358 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08086 169.8
[M+Na]+ 345.06280 174.1
[M-H]- 321.06630 172.7
[M+NH4]+ 340.10740 181.2
[M+K]+ 361.03674 165.9
[M+H-H2O]+ 305.07084 166.0
[M+HCOO]- 367.07178 185.4
[M+CH3COO]- 381.08743 196.6
[M+Na-2H]- 343.04825 171.4
[M]+ 322.07303 167.3
[M]- 322.07413 167.3
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.