CID 3078900

Brn 3627072

Structural Information

Molecular Formula
C11H10ClN7O2
SMILES
C1=CC(=CC=C1C(=O)NC(=O)NC2=NC(=NC(=N2)N)N)Cl
InChI
InChI=1S/C11H10ClN7O2/c12-6-3-1-5(2-4-6)7(20)15-11(21)19-10-17-8(13)16-9(14)18-10/h1-4H,(H6,13,14,15,16,17,18,19,20,21)
InChIKey
WUWDXTXYFWLRLB-UHFFFAOYSA-N
Compound name
4-chloro-N-[(4,6-diamino-1,3,5-triazin-2-yl)carbamoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.05844 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06572 167.1
[M+Na]+ 330.04766 175.1
[M-H]- 306.05116 170.1
[M+NH4]+ 325.09226 177.1
[M+K]+ 346.02160 170.2
[M+H-H2O]+ 290.05570 157.8
[M+HCOO]- 352.05664 185.7
[M+CH3COO]- 366.07229 210.7
[M+Na-2H]- 328.03311 172.1
[M]+ 307.05789 165.4
[M]- 307.05899 165.4
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.