CID 2799110

219539-12-5

Structural Information

Molecular Formula
C6H8N2OS
SMILES
C1=CSC(=C1)CNC(=O)N
InChI
InChI=1S/C6H8N2OS/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9)
InChIKey
DBPGMIBBYIGDII-UHFFFAOYSA-N
Compound name
thiophen-2-ylmethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

30
Patents

156.03574 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.043016 130.7
[M+Na]+ 179.024958 137.9
[M-H]- 155.028464 134.2
[M+NH4]+ 174.069563 153.0
[M+K]+ 194.998898 135.8
[M+H-H2O]+ 139.033000 124.7
[M+HCOO]- 201.033941 152.3
[M+CH3COO]- 215.049591 176.5
[M+Na-2H]- 177.010406 133.4
[M]+ 156.03519142 129.9
[M]- 156.03628858 129.9
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