CID 2839401

2,7-diamino-4-(3-bromophenyl)-4h-chromene-3-carbonitrile

Structural Information

Molecular Formula
C16H12BrN3O
SMILES
C1=CC(=CC(=C1)Br)C2C3=C(C=C(C=C3)N)OC(=C2C#N)N
InChI
InChI=1S/C16H12BrN3O/c17-10-3-1-2-9(6-10)15-12-5-4-11(19)7-14(12)21-16(20)13(15)8-18/h1-7,15H,19-20H2
InChIKey
RZGFDXUWXRHQDK-UHFFFAOYSA-N
Compound name
2,7-diamino-4-(3-bromophenyl)-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

13
Patents

341.01636 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.023636 176.5
[M+Na]+ 364.005578 189.9
[M-H]- 340.009084 183.1
[M+NH4]+ 359.050183 190.6
[M+K]+ 379.979518 175.8
[M+H-H2O]+ 324.013620 167.5
[M+HCOO]- 386.014561 194.2
[M+CH3COO]- 400.030211 187.4
[M+Na-2H]- 361.991026 180.5
[M]+ 341.01581142 185.8
[M]- 341.01690858 185.8
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