CID 34607

N,n-bis(2-iodoethyl)aniline

Structural Information

Molecular Formula
C10H13I2N
SMILES
C1=CC=C(C=C1)N(CCI)CCI
InChI
InChI=1S/C10H13I2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
JQLBXLQMDUHDGG-UHFFFAOYSA-N
Compound name
N,N-bis(2-iodoethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

400.91373 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.92101 159.7
[M+Na]+ 423.90295 151.0
[M-H]- 399.90645 151.5
[M+NH4]+ 418.94755 168.3
[M+K]+ 439.87689 161.1
[M+H-H2O]+ 383.91099 147.0
[M+HCOO]- 445.91193 172.4
[M+CH3COO]- 459.92758 209.8
[M+Na-2H]- 421.88840 147.1
[M]+ 400.91318 155.4
[M]- 400.91428 155.4
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