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]+ 380.00630 168.4
[M+Na]+ 401.98824 175.8
[M-H]- 377.99174 176.6
[M+NH4]+ 397.03284 183.1
[M+K]+ 417.96218 162.3
[M+H-H2O]+ 361.99628 165.1
[M+HCOO]- 423.99722 186.4
[M+CH3COO]- 438.01287 214.6
[M+Na-2H]- 399.97369 173.5
[M]+ 378.99847 186.4
[M]- 378.99957 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.