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]+ 237.04408 146.7
[M+Na]+ 259.02602 155.9
[M-H]- 235.02952 153.7
[M+NH4]+ 254.07062 167.0
[M+K]+ 274.99996 154.7
[M+H-H2O]+ 219.03406 139.2
[M+HCOO]- 281.03500 171.6
[M+CH3COO]- 295.05065 198.7
[M+Na-2H]- 257.01147 153.4
[M]+ 236.03625 152.5
[M]- 236.03735 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.