CID 872445

Oncrasin-1

Structural Information

Molecular Formula
C16H12ClNO
SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C=O
InChI
InChI=1S/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
InChIKey
ZDRQMXCSSAPUMM-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

152
Patents

269.06073 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06801 159.4
[M+Na]+ 292.04995 171.5
[M-H]- 268.05345 166.4
[M+NH4]+ 287.09455 178.6
[M+K]+ 308.02389 164.3
[M+H-H2O]+ 252.05799 152.1
[M+HCOO]- 314.05893 179.5
[M+CH3COO]- 328.07458 173.0
[M+Na-2H]- 290.03540 164.8
[M]+ 269.06018 164.7
[M]- 269.06128 164.7
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