CID 15954840

Schembl6819402

Structural Information

Molecular Formula
C17H18IN3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)I
InChI
InChI=1S/C17H18IN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-8-13(18)15(23-2)9-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25)
InChIKey
YJPFMQOCSCJOAN-UHFFFAOYSA-N
Compound name
N-[4-[(5-iodo-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

471.01135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.01863 203.3
[M+Na]+ 494.00057 201.5
[M-H]- 470.00407 202.5
[M+NH4]+ 489.04517 210.5
[M+K]+ 509.97451 203.2
[M+H-H2O]+ 454.00861 190.4
[M+HCOO]- 516.00955 217.3
[M+CH3COO]- 530.02520 228.0
[M+Na-2H]- 491.98602 190.6
[M]+ 471.01080 203.0
[M]- 471.01190 203.0
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