CID 6474573

Nicothiazone

Structural Information

Molecular Formula
C7H8N4S
SMILES
C1=CC(=CN=C1)/C=N/NC(=S)N
InChI
InChI=1S/C7H8N4S/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+
InChIKey
ABWLRVJYVVQTGQ-BJMVGYQFSA-N
Compound name
[(E)-pyridin-3-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

36
Patents

180.04697 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 135.3
[M+Na]+ 203.03619 142.2
[M-H]- 179.03969 138.5
[M+NH4]+ 198.08079 153.8
[M+K]+ 219.01013 138.9
[M+H-H2O]+ 163.04423 127.7
[M+HCOO]- 225.04517 157.0
[M+CH3COO]- 239.06082 186.1
[M+Na-2H]- 201.02164 140.8
[M]+ 180.04642 133.4
[M]- 180.04752 133.4
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