CID 2803648

Ikix1

Structural Information

Molecular Formula
C10H8Cl2N4OS
SMILES
C1=CC(=C(C=C1NC(=S)NNC(=O)CC#N)Cl)Cl
InChI
InChI=1S/C10H8Cl2N4OS/c11-7-2-1-6(5-8(7)12)14-10(18)16-15-9(17)3-4-13/h1-2,5H,3H2,(H,15,17)(H2,14,16,18)
InChIKey
XKQJVBSDCOCZFV-UHFFFAOYSA-N
Compound name
1-[(2-cyanoacetyl)amino]-3-(3,4-dichlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

301.97958 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.98686 173.0
[M+Na]+ 324.96880 182.3
[M-H]- 300.97230 176.3
[M+NH4]+ 320.01340 187.6
[M+K]+ 340.94274 176.5
[M+H-H2O]+ 284.97684 162.2
[M+HCOO]- 346.97778 181.0
[M+CH3COO]- 360.99343 213.8
[M+Na-2H]- 322.95425 173.0
[M]+ 301.97903 170.0
[M]- 301.98013 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

literature stripe

Patent stripe

patents stripe