CID 99871

Nitrocaphane

Structural Information

Molecular Formula
C14H19Cl2N3O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CC(C(=O)O)N)CN(CCCl)CCCl
InChI
InChI=1S/C14H19Cl2N3O4/c15-3-5-18(6-4-16)9-10-1-2-12(19(22)23)7-11(10)8-13(17)14(20)21/h1-2,7,13H,3-6,8-9,17H2,(H,20,21)
InChIKey
VEBTZMUIBMIPCD-UHFFFAOYSA-N
Compound name
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

2
Patents

363.07526 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08254 181.5
[M+Na]+ 386.06448 185.3
[M-H]- 362.06798 183.0
[M+NH4]+ 381.10908 193.4
[M+K]+ 402.03842 177.3
[M+H-H2O]+ 346.07252 180.9
[M+HCOO]- 408.07346 195.1
[M+CH3COO]- 422.08911 212.3
[M+Na-2H]- 384.04993 181.5
[M]+ 363.07471 183.9
[M]- 363.07581 183.9
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