CID 694359

1-furan-2-ylmethyl-3-(2-methyl-benzoyl)-thiourea

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
CC1=CC=CC=C1C(=O)NC(=S)NCC2=CC=CO2
InChI
InChI=1S/C14H14N2O2S/c1-10-5-2-3-7-12(10)13(17)16-14(19)15-9-11-6-4-8-18-11/h2-8H,9H2,1H3,(H2,15,16,17,19)
InChIKey
ZTTJSQVQVIRUQD-UHFFFAOYSA-N
Compound name
N-(furan-2-ylmethylcarbamothioyl)-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

274.0776 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 164.3
[M+Na]+ 297.06682 170.7
[M-H]- 273.07032 172.0
[M+NH4]+ 292.11142 180.9
[M+K]+ 313.04076 167.7
[M+H-H2O]+ 257.07486 157.2
[M+HCOO]- 319.07580 184.3
[M+CH3COO]- 333.09145 198.8
[M+Na-2H]- 295.05227 165.7
[M]+ 274.07705 166.0
[M]- 274.07815 166.0
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