CID 4060565

1-amidino-3-(4-bromophenyl)-2-thiourea

Structural Information

Molecular Formula
C8H9BrN4S
SMILES
C1=CC(=CC=C1NC(=S)N=C(N)N)Br
InChI
InChI=1S/C8H9BrN4S/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14)
InChIKey
VCPIWOMTLPWHFX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(diaminomethylidene)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

271.97314 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.98042 142.5
[M+Na]+ 294.96236 151.5
[M-H]- 270.96586 148.7
[M+NH4]+ 290.00696 161.4
[M+K]+ 310.93630 138.1
[M+H-H2O]+ 254.97040 139.4
[M+HCOO]- 316.97134 161.5
[M+CH3COO]- 330.98699 201.7
[M+Na-2H]- 292.94781 146.5
[M]+ 271.97259 156.6
[M]- 271.97369 156.6
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