CID 9575084

4-acetamido-3-bromobenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C10H11BrN4OS
SMILES
CC(=O)NC1=C(C=C(C=C1)/C=N/NC(=S)N)Br
InChI
InChI=1S/C10H11BrN4OS/c1-6(16)14-9-3-2-7(4-8(9)11)5-13-15-10(12)17/h2-5H,1H3,(H,14,16)(H3,12,15,17)/b13-5+
InChIKey
ABOBXEDYALQDAK-WLRTZDKTSA-N
Compound name
N-[2-bromo-4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

313.9837 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.99098 152.4
[M+Na]+ 336.97292 161.4
[M-H]- 312.97642 159.0
[M+NH4]+ 332.01752 170.1
[M+K]+ 352.94686 147.7
[M+H-H2O]+ 296.98096 148.8
[M+HCOO]- 358.98190 171.7
[M+CH3COO]- 372.99755 210.2
[M+Na-2H]- 334.95837 155.9
[M]+ 313.98315 169.1
[M]- 313.98425 169.1
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