CID 2735619

(3-bromophenyl)thiourea

Structural Information

Molecular Formula
C7H7BrN2S
SMILES
C1=CC(=CC(=C1)Br)NC(=S)N
InChI
InChI=1S/C7H7BrN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
XBRVSIPVHYWULW-UHFFFAOYSA-N
Compound name
(3-bromophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

229.95132 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.95860 132.0
[M+Na]+ 252.94054 143.0
[M-H]- 228.94404 138.0
[M+NH4]+ 247.98514 153.3
[M+K]+ 268.91448 130.0
[M+H-H2O]+ 212.94858 131.2
[M+HCOO]- 274.94952 149.9
[M+CH3COO]- 288.96517 188.7
[M+Na-2H]- 250.92599 137.5
[M]+ 229.95077 148.3
[M]- 229.95187 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe