CID 164695

Leucomethylene blue

Structural Information

Molecular Formula
C16H19N3S
SMILES
CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C
InChI
InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3
InChIKey
QTWZICCBKBYHDM-UHFFFAOYSA-N
Compound name
3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

42
References

4580
Patents

285.12997 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.13725 162.2
[M+Na]+ 308.11919 169.4
[M-H]- 284.12269 167.2
[M+NH4]+ 303.16379 179.6
[M+K]+ 324.09313 165.4
[M+H-H2O]+ 268.12723 154.4
[M+HCOO]- 330.12817 177.6
[M+CH3COO]- 344.14382 173.4
[M+Na-2H]- 306.10464 167.1
[M]+ 285.12942 164.0
[M]- 285.13052 164.0
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

patents stripe