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
2
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]+ 267.181576 160.9
[M+Na]+ 289.163518 163.7
[M-H]- 265.167024 164.5
[M+NH4]+ 284.208123 175.9
[M+K]+ 305.137458 158.0
[M+H-H2O]+ 249.171560 157.2
[M+HCOO]- 311.172501 188.0
[M+CH3COO]- 325.188151 203.2
[M+Na-2H]- 287.148966 166.4
[M]+ 266.17375142 159.3
[M]- 266.17484858 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.