CID 3004430

Nsc652921

Structural Information

Molecular Formula
C16H14N4O2S2
SMILES
COC1=CC=C(C=C1)NC(=S)NNC(=O)C2=NSC3=CC=CC=C32
InChI
InChI=1S/C16H14N4O2S2/c1-22-11-8-6-10(7-9-11)17-16(23)19-18-15(21)14-12-4-2-3-5-13(12)24-20-14/h2-9H,1H3,(H,18,21)(H2,17,19,23)
InChIKey
IYYFUMJXKUSRCA-UHFFFAOYSA-N
Compound name
1-(1,2-benzothiazole-3-carbonylamino)-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.05582 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06310 176.6
[M+Na]+ 381.04504 184.5
[M-H]- 357.04854 183.0
[M+NH4]+ 376.08964 190.8
[M+K]+ 397.01898 178.1
[M+H-H2O]+ 341.05308 169.2
[M+HCOO]- 403.05402 192.2
[M+CH3COO]- 417.06967 186.8
[M+Na-2H]- 379.03049 180.6
[M]+ 358.05527 180.1
[M]- 358.05637 180.1
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.