CID 9589001

Brn 4268957

Structural Information

Molecular Formula
C16H17ClN6S
SMILES
CN(C)C1=CC=C(C=C1)/C(=N/NC2=CC=CC=C2Cl)/N=NC(=S)N
InChI
InChI=1S/C16H17ClN6S/c1-23(2)12-9-7-11(8-10-12)15(21-22-16(18)24)20-19-14-6-4-3-5-13(14)17/h3-10,19H,1-2H3,(H2,18,24)/b20-15-,22-21?
InChIKey
JVEAZDQXLNUZMI-XEZMEXMKSA-N
Compound name
[(Z)-N-(2-chloroanilino)-C-[4-(dimethylamino)phenyl]carbonimidoyl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0924 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09968 186.6
[M+Na]+ 383.08162 191.7
[M-H]- 359.08512 197.6
[M+NH4]+ 378.12622 200.8
[M+K]+ 399.05556 187.4
[M+H-H2O]+ 343.08966 177.0
[M+HCOO]- 405.09060 208.8
[M+CH3COO]- 419.10625 234.3
[M+Na-2H]- 381.06707 189.0
[M]+ 360.09185 189.4
[M]- 360.09295 189.4
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.