CID 3457258

109317-23-9

Structural Information

Molecular Formula
C8H9BrN2S
SMILES
CC1=C(C=CC(=C1)Br)NC(=S)N
InChI
InChI=1S/C8H9BrN2S/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKey
WYYBDMZUGLHCKA-UHFFFAOYSA-N
Compound name
(4-bromo-2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

243.96698 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.97426 136.2
[M+Na]+ 266.95620 147.6
[M-H]- 242.95970 142.4
[M+NH4]+ 262.00080 157.3
[M+K]+ 282.93014 134.4
[M+H-H2O]+ 226.96424 135.4
[M+HCOO]- 288.96518 153.8
[M+CH3COO]- 302.98083 192.6
[M+Na-2H]- 264.94165 140.6
[M]+ 243.96643 153.2
[M]- 243.96753 153.2
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