CID 3037992

Brn 2985930

Structural Information

Molecular Formula
C9H9N5OS
SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)NC(=O)N
InChI
InChI=1S/C9H9N5OS/c10-8(15)11-6-3-1-5(2-4-6)7-12-9(16)14-13-7/h1-4H,(H3,10,11,15)(H2,12,13,14,16)
InChIKey
ZQYMUOLZXUSCAN-UHFFFAOYSA-N
Compound name
[4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.05278 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06006 148.8
[M+Na]+ 258.04200 157.7
[M-H]- 234.04550 149.7
[M+NH4]+ 253.08660 162.9
[M+K]+ 274.01594 151.3
[M+H-H2O]+ 218.05004 141.1
[M+HCOO]- 280.05098 164.7
[M+CH3COO]- 294.06663 159.6
[M+Na-2H]- 256.02745 150.7
[M]+ 235.05223 144.9
[M]- 235.05333 144.9
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.