CID 58654

Niosh/nl5160400

Structural Information

Molecular Formula
C19H19Cl2N3O
SMILES
C1=CC=C2C(=C1)C(=C(N2)C=NC3=CC=C(C=C3)N(CCCl)CCCl)O
InChI
InChI=1S/C19H19Cl2N3O/c20-9-11-24(12-10-21)15-7-5-14(6-8-15)22-13-18-19(25)16-3-1-2-4-17(16)23-18/h1-8,13,23,25H,9-12H2
InChIKey
RSQRWOWBGMDPOS-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-chloroethyl)amino]phenyl]iminomethyl]-1H-indol-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.0905 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09778 187.9
[M+Na]+ 398.07972 196.7
[M-H]- 374.08322 193.4
[M+NH4]+ 393.12432 202.3
[M+K]+ 414.05366 188.4
[M+H-H2O]+ 358.08776 179.9
[M+HCOO]- 420.08870 202.8
[M+CH3COO]- 434.10435 197.9
[M+Na-2H]- 396.06517 190.8
[M]+ 375.08995 193.6
[M]- 375.09105 193.6
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.