CID 212005

Urea, ((5-bromobenzo(b)thien-2-yl)methyl)-

Structural Information

Molecular Formula
C10H9BrN2OS
SMILES
C1=CC2=C(C=C1Br)C=C(S2)CNC(=O)N
InChI
InChI=1S/C10H9BrN2OS/c11-7-1-2-9-6(3-7)4-8(15-9)5-13-10(12)14/h1-4H,5H2,(H3,12,13,14)
InChIKey
IQKAIYNZHIFPPW-UHFFFAOYSA-N
Compound name
(5-bromo-1-benzothiophen-2-yl)methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.9619 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.96918 147.0
[M+Na]+ 306.95112 159.9
[M-H]- 282.95462 154.5
[M+NH4]+ 301.99572 169.4
[M+K]+ 322.92506 147.0
[M+H-H2O]+ 266.95916 146.7
[M+HCOO]- 328.96010 166.4
[M+CH3COO]- 342.97575 197.5
[M+Na-2H]- 304.93657 152.4
[M]+ 283.96135 167.4
[M]- 283.96245 167.4
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.