CID 149322

1,3-propanediol, 2-((benzo(a)pyren-6-ylmethyl)amino)-2-methyl-, methanesulfonate (salt)

Structural Information

Molecular Formula
C25H23NO2
SMILES
CC(CO)(CO)NCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51
InChI
InChI=1S/C25H23NO2/c1-25(14-27,15-28)26-13-22-19-8-3-2-7-18(19)20-11-9-16-5-4-6-17-10-12-21(22)24(20)23(16)17/h2-12,26-28H,13-15H2,1H3
InChIKey
MNYPBMPLWVFYAR-UHFFFAOYSA-N
Compound name
2-(benzo[b]pyren-6-ylmethylamino)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

369.17288 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.180156 189.8
[M+Na]+ 392.162098 197.6
[M-H]- 368.165604 193.0
[M+NH4]+ 387.206703 204.8
[M+K]+ 408.136038 190.3
[M+H-H2O]+ 352.170140 180.9
[M+HCOO]- 414.171081 205.3
[M+CH3COO]- 428.186731 198.8
[M+Na-2H]- 390.147546 200.8
[M]+ 369.17233142 194.3
[M]- 369.17342858 194.3
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