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]+ 381.122726 191.0
[M+Na]+ 403.104668 196.2
[M-H]- 379.108174 195.7
[M+NH4]+ 398.149273 200.5
[M+K]+ 419.078608 183.8
[M+H-H2O]+ 363.112710 190.7
[M+HCOO]- 425.113651 208.7
[M+CH3COO]- 439.129301 208.2
[M+Na-2H]- 401.090116 193.7
[M]+ 380.11490142 193.0
[M]- 380.11599858 193.0
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.