CID 6419113

3-(2,4-dinitrophenyl)sulfanyl-5-methyl-[1,2,4]triazino[5,6-b]indole

Structural Information

Molecular Formula
C16H10N6O4S
SMILES
CN1C2=CC=CC=C2C3=C1N=C(N=N3)SC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H10N6O4S/c1-20-11-5-3-2-4-10(11)14-15(20)17-16(19-18-14)27-13-7-6-9(21(23)24)8-12(13)22(25)26/h2-8H,1H3
InChIKey
DVNXFKITIHJJLR-UHFFFAOYSA-N
Compound name
3-(2,4-dinitrophenyl)sulfanyl-5-methyl-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.04843 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05571 183.1
[M+Na]+ 405.03765 190.7
[M-H]- 381.04115 188.0
[M+NH4]+ 400.08225 191.2
[M+K]+ 421.01159 176.7
[M+H-H2O]+ 365.04569 181.6
[M+HCOO]- 427.04663 198.8
[M+CH3COO]- 441.06228 207.5
[M+Na-2H]- 403.02310 193.4
[M]+ 382.04788 183.5
[M]- 382.04898 183.5
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

No patent data available for this compound.