CID 3004428

Nsc652919

Structural Information

Molecular Formula
C11H12N4OS2
SMILES
CCNC(=S)NNC(=O)C1=NSC2=CC=CC=C21
InChI
InChI=1S/C11H12N4OS2/c1-2-12-11(17)14-13-10(16)9-7-5-3-4-6-8(7)18-15-9/h3-6H,2H2,1H3,(H,13,16)(H2,12,14,17)
InChIKey
AOSIUPVZBRFSCU-UHFFFAOYSA-N
Compound name
1-(1,2-benzothiazole-3-carbonylamino)-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.04526 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.05254 157.4
[M+Na]+ 303.03448 165.4
[M-H]- 279.03798 160.7
[M+NH4]+ 298.07908 175.0
[M+K]+ 319.00842 159.9
[M+H-H2O]+ 263.04252 150.8
[M+HCOO]- 325.04346 172.6
[M+CH3COO]- 339.05911 200.8
[M+Na-2H]- 301.01993 161.0
[M]+ 280.04471 159.7
[M]- 280.04581 159.7
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.