CID 3087590

115242-30-3

Structural Information

Molecular Formula
C17H13N5O6S
SMILES
CCN1C(=CN2C3=C(C=CC(=C3)[N+](=O)[O-])N=C2S1(=O)=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H13N5O6S/c1-2-20-16(11-3-5-12(6-4-11)21(23)24)10-19-15-9-13(22(25)26)7-8-14(15)18-17(19)29(20,27)28/h3-10H,2H2,1H3
InChIKey
BPVFBPXGWZVCOW-UHFFFAOYSA-N
Compound name
2-ethyl-7-nitro-3-(4-nitrophenyl)-[1,2,5]thiadiazino[5,6-a]benzimidazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

415.05865 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06593 191.0
[M+Na]+ 438.04787 198.5
[M-H]- 414.05137 196.8
[M+NH4]+ 433.09247 200.7
[M+K]+ 454.02181 185.3
[M+H-H2O]+ 398.05591 190.2
[M+HCOO]- 460.05685 206.6
[M+CH3COO]- 474.07250 210.8
[M+Na-2H]- 436.03332 201.3
[M]+ 415.05810 192.1
[M]- 415.05920 192.1
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