CID 91809

Hc red no. 9

Structural Information

Molecular Formula
C15H15ClN4O2
SMILES
CC1=CC(=NC2=CC(=C(C=C2)NC)Cl)C(=CC1=O)NC(=O)N
InChI
InChI=1S/C15H15ClN4O2/c1-8-5-12(13(7-14(8)21)20-15(17)22)19-9-3-4-11(18-2)10(16)6-9/h3-7,18H,1-2H3,(H3,17,20,22)
InChIKey
WGLVXBPQHZHCAS-UHFFFAOYSA-N
Compound name
[6-[3-chloro-4-(methylamino)phenyl]imino-4-methyl-3-oxocyclohexa-1,4-dien-1-yl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

280
Patents

318.08835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09563 174.6
[M+Na]+ 341.07757 182.7
[M-H]- 317.08107 182.8
[M+NH4]+ 336.12217 189.6
[M+K]+ 357.05151 177.7
[M+H-H2O]+ 301.08561 167.1
[M+HCOO]- 363.08655 197.5
[M+CH3COO]- 377.10220 218.7
[M+Na-2H]- 339.06302 176.5
[M]+ 318.08780 175.0
[M]- 318.08890 175.0
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

patents stripe