CID 44145627

Einecs 286-214-7

Structural Information

Molecular Formula
C33H36N5O7S
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C(=CC=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C33H35N5O7S/c1-5-35(6-2)25-16-12-23(13-17-25)32(24-14-18-26(19-15-24)36(7-3)8-4)28-10-9-11-30(33(28)46(43,44)45)34-29-21-20-27(37(39)40)22-31(29)38(41)42/h9-22,34H,5-8H2,1-4H3/p+1
InChIKey
OUUNVEPGZYLGAM-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-[3-(2,4-dinitroanilino)-2-sulfophenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2335 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.24078 251.0
[M+Na]+ 669.22272 245.3
[M-H]- 645.22622 260.8
[M+NH4]+ 664.26732 247.0
[M+K]+ 685.19666 228.2
[M+H-H2O]+ 629.23076 247.8
[M+HCOO]- 691.23170 264.2
[M+CH3COO]- 705.24735 254.2
[M+Na-2H]- 667.20817 256.6
[M]+ 646.23295 245.6
[M]- 646.23405 245.6
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.