CID 375721

Nsc655719

Structural Information

Molecular Formula
C16H13N3O9S2
SMILES
CN1C=C(C=C1C(=O)NC2=C3C=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O9S2/c1-18-8-9(19(21)22)6-14(18)16(20)17-13-4-5-15(30(26,27)28)12-7-10(29(23,24)25)2-3-11(12)13/h2-8H,1H3,(H,17,20)(H,23,24,25)(H,26,27,28)
InChIKey
KHAMWKUSUKJCQT-UHFFFAOYSA-N
Compound name
4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.0093 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.01658 196.0
[M+Na]+ 477.99852 201.6
[M-H]- 454.00202 200.1
[M+NH4]+ 473.04312 203.0
[M+K]+ 493.97246 192.9
[M+H-H2O]+ 438.00656 193.8
[M+HCOO]- 500.00750 206.0
[M+CH3COO]- 514.02315 215.3
[M+Na-2H]- 475.98397 205.4
[M]+ 455.00875 199.2
[M]- 455.00985 199.2
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.