CID 9589210

126281-58-1

Structural Information

Molecular Formula
C12H16BrN5S
SMILES
CC/C(=N/N=C(\N)/N(C1=CC=C(C=C1)Br)C(=S)N)/C
InChI
InChI=1S/C12H16BrN5S/c1-3-8(2)16-17-11(14)18(12(15)19)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3,(H2,14,17)(H2,15,19)/b16-8+
InChIKey
GWDLDMFOWPQKES-LZYBPNLTSA-N
Compound name
1-(4-bromophenyl)-1-[(E)-N'-[(E)-butan-2-ylideneamino]carbamimidoyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.03098 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.03826 163.7
[M+Na]+ 364.02020 170.6
[M-H]- 340.02370 171.7
[M+NH4]+ 359.06480 180.7
[M+K]+ 379.99414 158.4
[M+H-H2O]+ 324.02824 158.7
[M+HCOO]- 386.02918 183.2
[M+CH3COO]- 400.04483 222.5
[M+Na-2H]- 362.00565 165.0
[M]+ 341.03043 179.9
[M]- 341.03153 179.9
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.