CID 3087720

1h-imidazole-5-thiol, 2-methyl-4-nitro-1-((3-nitro-4-(pentyloxy)phenyl)methyl)-, ammonium salt

Structural Information

Molecular Formula
C16H20N4O5S
SMILES
CCCCCOC1=C(C=C(C=C1)CN2C(=NC(=C2S)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C16H20N4O5S/c1-3-4-5-8-25-14-7-6-12(9-13(14)19(21)22)10-18-11(2)17-15(16(18)26)20(23)24/h6-7,9,26H,3-5,8,10H2,1-2H3
InChIKey
BBHXHMATVCFHIG-UHFFFAOYSA-N
Compound name
2-methyl-5-nitro-3-[(3-nitro-4-pentoxyphenyl)methyl]imidazole-4-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.11545 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12273 188.9
[M+Na]+ 403.10467 200.9
[M+NH4]+ 398.14927 194.0
[M+K]+ 419.07861 200.0
[M-H]- 379.10817 192.8
[M+Na-2H]- 401.09012 192.2
[M]+ 380.11490 191.7
[M]- 380.11600 191.7
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.