CID 3032830

27079-29-4

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
COC(=O)NC(=S)NC1=CC=CC=C1N
InChI
InChI=1S/C9H11N3O2S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10/h2-5H,10H2,1H3,(H2,11,12,13,15)
InChIKey
YTGVAKDRFRGYAM-UHFFFAOYSA-N
Compound name
methyl N-[(2-aminophenyl)carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

225.0572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 148.2
[M+Na]+ 248.04642 154.0
[M-H]- 224.04992 151.4
[M+NH4]+ 243.09102 165.6
[M+K]+ 264.02036 151.1
[M+H-H2O]+ 208.05446 141.1
[M+HCOO]- 270.05540 168.3
[M+CH3COO]- 284.07105 192.1
[M+Na-2H]- 246.03187 150.4
[M]+ 225.05665 147.0
[M]- 225.05775 147.0
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.