CID 99906

1-amino-6-(bis(2-chloroethyl)amino)-1-indancarboxylic acid

Structural Information

Molecular Formula
C14H18Cl2N2O2
SMILES
C1CC(C2=C1C=CC(=C2)N(CCCl)CCCl)(C(=O)O)N
InChI
InChI=1S/C14H18Cl2N2O2/c15-5-7-18(8-6-16)11-2-1-10-3-4-14(17,13(19)20)12(10)9-11/h1-2,9H,3-8,17H2,(H,19,20)
InChIKey
QLKHYVQCWFFGNT-UHFFFAOYSA-N
Compound name
1-amino-6-[bis(2-chloroethyl)amino]-2,3-dihydroindene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.07452 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08180 171.2
[M+Na]+ 339.06374 178.6
[M-H]- 315.06724 174.3
[M+NH4]+ 334.10834 190.9
[M+K]+ 355.03768 172.8
[M+H-H2O]+ 299.07178 167.2
[M+HCOO]- 361.07272 183.7
[M+CH3COO]- 375.08837 208.1
[M+Na-2H]- 337.04919 172.5
[M]+ 316.07397 173.8
[M]- 316.07507 173.8
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.