CID 73519

New methylene blue

Structural Information

Molecular Formula
C18H21N3S
SMILES
CCNC1=CC2=C(C=C1C)N=C3C=C(C(=NCC)C=C3S2)C
InChI
InChI=1S/C18H21N3S/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17/h7-10,19H,5-6H2,1-4H3
InChIKey
YQZSTPYHROZXTL-UHFFFAOYSA-N
Compound name
N-ethyl-7-ethylimino-2,8-dimethylphenothiazin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

44
References

3871
Patents

311.14563 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15291 172.5
[M+Na]+ 334.13485 187.7
[M+NH4]+ 329.17945 182.4
[M+K]+ 350.10879 175.9
[M-H]- 310.13835 178.3
[M+Na-2H]- 332.12030 179.6
[M]+ 311.14508 177.0
[M]- 311.14618 177.0
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