CID 3004429

Nsc652920

Structural Information

Molecular Formula
C15H12N4OS2
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=NSC3=CC=CC=C32
InChI
InChI=1S/C15H12N4OS2/c20-14(13-11-8-4-5-9-12(11)22-19-13)17-18-15(21)16-10-6-2-1-3-7-10/h1-9H,(H,17,20)(H2,16,18,21)
InChIKey
OCKCEWFATKATKJ-UHFFFAOYSA-N
Compound name
1-(1,2-benzothiazole-3-carbonylamino)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.04526 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05254 168.4
[M+Na]+ 351.03448 176.5
[M-H]- 327.03798 174.8
[M+NH4]+ 346.07908 183.8
[M+K]+ 367.00842 169.6
[M+H-H2O]+ 311.04252 161.3
[M+HCOO]- 373.04346 184.2
[M+CH3COO]- 387.05911 179.1
[M+Na-2H]- 349.01993 173.3
[M]+ 328.04471 170.0
[M]- 328.04581 170.0
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.