CID 3575929

406190-67-8

Structural Information

Molecular Formula
C15H14BrN3O2S
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)COC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H14BrN3O2S/c16-11-6-8-13(9-7-11)21-10-14(20)18-19-15(22)17-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)(H2,17,19,22)
InChIKey
FVSSKKJILAYCIY-UHFFFAOYSA-N
Compound name
1-[[2-(4-bromophenoxy)acetyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.99902 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.006296 168.4
[M+Na]+ 401.988238 175.8
[M-H]- 377.991744 176.6
[M+NH4]+ 397.032843 183.1
[M+K]+ 417.962178 162.3
[M+H-H2O]+ 361.996280 165.1
[M+HCOO]- 423.997221 186.4
[M+CH3COO]- 438.012871 214.6
[M+Na-2H]- 399.973686 173.5
[M]+ 378.99847142 186.4
[M]- 378.99956858 186.4
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

No patent data available for this compound.