CID 135624080

103291-36-7

Structural Information

Molecular Formula
C17H23N5O2S
SMILES
CC1(CC2=C(C(=NCCCC(=O)O)C1)SC3=NC=NC(=C3N2)NC)C
InChI
InChI=1S/C17H23N5O2S/c1-17(2)7-10(19-6-4-5-12(23)24)14-11(8-17)22-13-15(18-3)20-9-21-16(13)25-14/h9,22H,4-8H2,1-3H3,(H,23,24)(H,18,20,21)
InChIKey
FOHJBEQCCVVVIG-UHFFFAOYSA-N
Compound name
4-[[7,7-dimethyl-4-(methylamino)-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.15726 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.16454 182.9
[M+Na]+ 384.14648 192.3
[M+NH4]+ 379.19108 190.1
[M+K]+ 400.12042 182.7
[M-H]- 360.14998 183.7
[M+Na-2H]- 382.13193 186.4
[M]+ 361.15671 184.7
[M]- 361.15781 184.7
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.