CID 170439

40948-32-1

Structural Information

Molecular Formula
C17H29N4O3
SMILES
C[N+](CCCNC=O)(CCCNC=O)CC1=CC(=C(C=C1)OC)N
InChI
InChI=1S/C17H28N4O3/c1-21(9-3-7-19-13-22,10-4-8-20-14-23)12-15-5-6-17(24-2)16(18)11-15/h5-6,11,13-14H,3-4,7-10,12,18H2,1-2H3,(H-,19,20,22,23)/p+1
InChIKey
KCKZSUCYNGROGA-UHFFFAOYSA-O
Compound name
(3-amino-4-methoxyphenyl)methyl-bis(3-formamidopropyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

337.22397 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.23125 177.3
[M+Na]+ 360.21319 180.4
[M-H]- 336.21669 181.0
[M+NH4]+ 355.25779 190.1
[M+K]+ 376.18713 172.3
[M+H-H2O]+ 320.22123 171.5
[M+HCOO]- 382.22217 202.9
[M+CH3COO]- 396.23782 217.4
[M+Na-2H]- 358.19864 184.4
[M]+ 337.22342 179.1
[M]- 337.22452 179.1
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

patents stripe