CID 9568512

Thiacetazone

Structural Information

Molecular Formula
C10H12N4OS
SMILES
CC(=O)NC1=CC=C(C=C1)/C=N/NC(=S)N
InChI
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+
InChIKey
SRVJKTDHMYAMHA-WUXMJOGZSA-N
Compound name
N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4698
References

22449
Patents

236.07318 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08046 151.6
[M+Na]+ 259.06240 156.9
[M-H]- 235.06590 156.0
[M+NH4]+ 254.10700 168.8
[M+K]+ 275.03634 153.5
[M+H-H2O]+ 219.07044 143.8
[M+HCOO]- 281.07138 173.7
[M+CH3COO]- 295.08703 200.4
[M+Na-2H]- 257.04785 154.2
[M]+ 236.07263 149.8
[M]- 236.07373 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe