CID 34321

1,3,6,8-tetranitropyrene

Structural Information

Molecular Formula
C16H6N4O8
SMILES
C1=CC2=C3C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C=CC4=C(C=C(C1=C43)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H6N4O8/c21-17(22)11-5-13(19(25)26)9-3-4-10-14(20(27)28)6-12(18(23)24)8-2-1-7(11)15(9)16(8)10/h1-6H
InChIKey
KSYXGBHNJOKVIK-UHFFFAOYSA-N
Compound name
1,3,6,8-tetranitropyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

382.01855 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.02583 184.2
[M+Na]+ 405.00777 185.4
[M-H]- 381.01127 187.7
[M+NH4]+ 400.05237 192.0
[M+K]+ 420.98171 168.7
[M+H-H2O]+ 365.01581 189.8
[M+HCOO]- 427.01675 202.6
[M+CH3COO]- 441.03240 205.9
[M+Na-2H]- 402.99322 197.4
[M]+ 382.01800 181.1
[M]- 382.01910 181.1
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