CID 3075675

195370-38-8

Structural Information

Molecular Formula
C16H17ClN4OS
SMILES
CC1=C(C=C(C=C1)NC2=C(C=CC(=C2)Cl)C(=O)NNC(=S)N)C
InChI
InChI=1S/C16H17ClN4OS/c1-9-3-5-12(7-10(9)2)19-14-8-11(17)4-6-13(14)15(22)20-21-16(18)23/h3-8,19H,1-2H3,(H,20,22)(H3,18,21,23)
InChIKey
VFQFONIKSIGKOQ-UHFFFAOYSA-N
Compound name
[[4-chloro-2-(3,4-dimethylanilino)benzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.08115 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08843 180.8
[M+Na]+ 371.07037 187.5
[M-H]- 347.07387 187.3
[M+NH4]+ 366.11497 194.2
[M+K]+ 387.04431 180.5
[M+H-H2O]+ 331.07841 173.6
[M+HCOO]- 393.07935 196.4
[M+CH3COO]- 407.09500 220.1
[M+Na-2H]- 369.05582 180.5
[M]+ 348.08060 181.4
[M]- 348.08170 181.4
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.