CID 29216

Methabenzthiazuron

Structural Information

Molecular Formula
C10H11N3OS
SMILES
CNC(=O)N(C)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
InChIKey
RRVIAQKBTUQODI-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-1,3-dimethylurea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

34
References

25591
Patents

221.06229 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.069566 145.8
[M+Na]+ 244.051508 155.0
[M-H]- 220.055014 151.4
[M+NH4]+ 239.096113 166.7
[M+K]+ 260.025448 152.8
[M+H-H2O]+ 204.059550 139.0
[M+HCOO]- 266.060491 167.6
[M+CH3COO]- 280.076141 192.8
[M+Na-2H]- 242.036956 150.7
[M]+ 221.06174142 150.2
[M]- 221.06283858 150.2
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