CID 92336

N-nitrosobenzthiazuron

Structural Information

Molecular Formula
C9H8N4O2S
SMILES
CN(C(=O)NC1=NC2=CC=CC=C2S1)N=O
InChI
InChI=1S/C9H8N4O2S/c1-13(12-15)9(14)11-8-10-6-4-2-3-5-7(6)16-8/h2-5H,1H3,(H,10,11,14)
InChIKey
WLIJZJZXWRTQIH-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-1-methyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.0368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.044076 146.7
[M+Na]+ 259.026018 155.9
[M-H]- 235.029524 153.7
[M+NH4]+ 254.070623 167.0
[M+K]+ 274.999958 154.7
[M+H-H2O]+ 219.034060 139.2
[M+HCOO]- 281.035001 171.6
[M+CH3COO]- 295.050651 198.7
[M+Na-2H]- 257.011466 153.4
[M]+ 236.03625142 152.5
[M]- 236.03734858 152.5
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

No patent data available for this compound.