CID 106432

Einecs 268-235-3

Structural Information

Molecular Formula
C13H22N4O2
SMILES
CN(CCCN)CCCNC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C13H22N4O2/c1-16(10-4-8-14)11-5-9-15-12-6-2-3-7-13(12)17(18)19/h2-3,6-7,15H,4-5,8-11,14H2,1H3
InChIKey
WRRAOGAZOQEGQE-UHFFFAOYSA-N
Compound name
N'-methyl-N'-[3-(2-nitroanilino)propyl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1743 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.18158 160.9
[M+Na]+ 289.16352 163.7
[M-H]- 265.16702 164.5
[M+NH4]+ 284.20812 175.9
[M+K]+ 305.13746 158.0
[M+H-H2O]+ 249.17156 157.2
[M+HCOO]- 311.17250 188.0
[M+CH3COO]- 325.18815 203.2
[M+Na-2H]- 287.14897 166.4
[M]+ 266.17375 159.3
[M]- 266.17485 159.3
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.