CID 3004769

Nsc659709

Structural Information

Molecular Formula
C18H14N4OS2
SMILES
COC1=CC=CC=C1NC(=S)N/C=C(\C#N)/C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C18H14N4OS2/c1-23-15-8-4-2-6-13(15)22-18(24)20-11-12(10-19)17-21-14-7-3-5-9-16(14)25-17/h2-9,11H,1H3,(H2,20,22,24)/b12-11+
InChIKey
AEVOLZLUROPVKC-VAWYXSNFSA-N
Compound name
1-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0609 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06818 197.3
[M+Na]+ 389.05012 207.8
[M-H]- 365.05362 202.4
[M+NH4]+ 384.09472 209.9
[M+K]+ 405.02406 199.6
[M+H-H2O]+ 349.05816 183.3
[M+HCOO]- 411.05910 207.4
[M+CH3COO]- 425.07475 205.1
[M+Na-2H]- 387.03557 197.4
[M]+ 366.06035 195.1
[M]- 366.06145 195.1
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.